REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1k0u_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.314 176.300 0.023 0.000 2.045 2 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 2 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 3 K N 0.115 120.539 120.400 0.040 0.000 2.976 3 K HA 0.542 4.863 4.320 0.002 0.000 0.335 3 K C -0.447 176.261 176.600 0.180 0.000 0.990 3 K CA -0.522 55.840 56.287 0.124 0.000 1.231 3 K CB -0.500 32.127 32.500 0.211 0.000 1.331 3 K HN 0.336 nan 8.250 nan 0.000 0.556 4 L N 0.981 122.341 121.223 0.229 0.000 2.654 4 L HA -0.075 4.267 4.340 0.002 0.000 0.309 4 L C -1.602 175.374 176.870 0.177 0.000 1.267 4 L CA -0.162 54.774 54.840 0.160 0.000 0.866 4 L CB -1.086 41.065 42.059 0.153 0.000 1.108 4 L HN 0.505 nan 8.230 nan 0.000 0.516 5 P HA -0.134 nan 4.420 nan 0.000 0.219 5 P C -0.362 176.929 177.300 -0.014 0.000 1.146 5 P CA 1.960 65.080 63.100 0.034 0.000 0.808 5 P CB -0.151 31.557 31.700 0.013 0.000 0.779 6 Y N -2.949 117.159 120.300 -0.320 0.000 3.035 6 Y HA 0.585 5.137 4.550 0.002 0.000 0.388 6 Y C -1.835 173.794 175.900 -0.452 0.000 1.268 6 Y CA -2.113 55.378 58.100 -1.014 0.000 1.128 6 Y CB 0.103 38.199 38.460 -0.607 0.000 1.820 6 Y HN -0.167 nan 8.280 nan 0.000 0.432 7 K N 0.770 121.124 120.400 -0.076 0.000 2.575 7 K HA 0.708 5.029 4.320 0.002 0.000 0.255 7 K C -1.826 174.979 176.600 0.342 0.000 0.953 7 K CA -0.113 56.285 56.287 0.185 0.000 0.840 7 K CB 2.111 34.816 32.500 0.342 0.000 1.303 7 K HN 1.553 nan 8.250 nan 0.000 0.438 8 V N -1.178 118.908 119.914 0.287 0.000 3.103 8 V HA 0.869 4.990 4.120 0.002 0.000 0.311 8 V C 0.809 176.988 176.094 0.141 0.000 1.322 8 V CA -0.290 62.179 62.300 0.281 0.000 1.063 8 V CB 1.309 33.260 31.823 0.214 0.000 1.090 8 V HN 0.844 nan 8.190 nan 0.000 0.462 9 A N -0.094 122.838 122.820 0.187 0.000 1.873 9 A HA 0.189 4.511 4.320 0.002 0.000 0.215 9 A C 0.844 178.468 177.584 0.067 0.000 1.186 9 A CA 2.225 54.319 52.037 0.094 0.000 0.616 9 A CB -0.530 18.587 19.000 0.195 0.000 0.823 9 A HN 1.188 nan 8.150 nan 0.000 0.442 10 D N -2.497 117.967 120.400 0.106 0.000 2.738 10 D HA 0.242 4.884 4.640 0.002 0.000 0.218 10 D C -0.157 176.203 176.300 0.100 0.000 1.345 10 D CA -0.547 53.509 54.000 0.093 0.000 0.943 10 D CB 0.771 41.630 40.800 0.099 0.000 1.514 10 D HN -0.021 nan 8.370 nan 0.000 0.585 11 I N 2.656 123.283 120.570 0.094 0.000 3.001 11 I HA 0.167 4.339 4.170 0.002 0.000 0.268 11 I C 1.900 178.057 176.117 0.066 0.000 1.267 11 I CA 1.023 62.365 61.300 0.070 0.000 1.472 11 I CB 0.310 38.369 38.000 0.098 0.000 1.089 11 I HN 0.552 nan 8.210 nan 0.000 0.468 12 G N -0.167 108.681 108.800 0.080 0.000 2.956 12 G HA2 -0.041 3.920 3.960 0.002 0.000 0.207 12 G HA3 -0.041 3.920 3.960 0.002 0.000 0.207 12 G C 1.097 176.072 174.900 0.124 0.000 1.162 12 G CA 0.015 45.165 45.100 0.084 0.000 0.796 12 G HN 0.286 nan 8.290 nan 0.000 0.527 13 L N 0.214 121.525 121.223 0.146 0.000 2.616 13 L HA 0.449 4.791 4.340 0.002 0.000 0.229 13 L C 2.635 179.623 176.870 0.196 0.000 1.110 13 L CA 0.388 55.371 54.840 0.239 0.000 0.884 13 L CB -0.072 42.141 42.059 0.255 0.000 1.115 13 L HN 0.191 nan 8.230 nan 0.000 0.481 14 A N 0.057 122.933 122.820 0.094 0.000 1.858 14 A HA -0.177 4.144 4.320 0.002 0.000 0.216 14 A C 2.506 180.123 177.584 0.056 0.000 1.190 14 A CA 1.793 53.843 52.037 0.022 0.000 0.617 14 A CB -0.791 18.197 19.000 -0.020 0.000 0.827 14 A HN 0.357 nan 8.150 nan 0.000 0.443 15 A N -1.550 121.328 122.820 0.097 0.000 1.958 15 A HA -0.258 4.063 4.320 0.002 0.000 0.221 15 A C 1.987 179.689 177.584 0.197 0.000 1.178 15 A CA 2.073 54.178 52.037 0.114 0.000 0.642 15 A CB -0.886 18.179 19.000 0.108 0.000 0.816 15 A HN 0.961 nan 8.150 nan 0.000 0.453 16 W N 0.471 121.797 121.300 0.044 0.000 2.441 16 W HA 0.098 4.759 4.660 0.002 0.000 0.302 16 W C 2.197 178.758 176.519 0.069 0.000 1.191 16 W CA 1.176 58.569 57.345 0.079 0.000 1.327 16 W CB -1.009 28.527 29.460 0.126 0.000 1.128 16 W HN 0.223 nan 8.180 nan 0.000 0.522 17 G N 0.792 109.528 108.800 -0.107 0.000 2.475 17 G HA2 -0.367 3.594 3.960 0.002 0.000 0.220 17 G HA3 -0.367 3.594 3.960 0.002 0.000 0.220 17 G C 1.582 176.298 174.900 -0.307 0.000 1.125 17 G CA 1.391 46.187 45.100 -0.507 0.000 0.755 17 G HN 0.247 nan 8.290 nan 0.000 0.565 18 R N 0.682 121.109 120.500 -0.122 0.000 2.115 18 R HA 0.084 4.426 4.340 0.002 0.000 0.230 18 R C 2.316 178.593 176.300 -0.038 0.000 1.111 18 R CA 1.427 57.480 56.100 -0.078 0.000 0.976 18 R CB -0.410 29.871 30.300 -0.031 0.000 0.870 18 R HN 0.334 nan 8.270 nan 0.000 0.445 19 K N -0.474 119.940 120.400 0.024 0.000 2.057 19 K HA 0.048 4.369 4.320 0.002 0.000 0.206 19 K C 1.991 178.610 176.600 0.032 0.000 1.050 19 K CA 1.402 57.735 56.287 0.078 0.000 0.935 19 K CB -0.229 32.395 32.500 0.208 0.000 0.715 19 K HN 0.241 nan 8.250 nan 0.000 0.439 20 A N 0.840 123.629 122.820 -0.052 0.000 1.883 20 A HA -0.180 4.141 4.320 0.002 0.000 0.217 20 A C 2.035 179.563 177.584 -0.094 0.000 1.186 20 A CA 1.431 53.410 52.037 -0.097 0.000 0.624 20 A CB -0.631 18.178 19.000 -0.319 0.000 0.822 20 A HN 0.136 nan 8.150 nan 0.000 0.444 21 L N 0.088 121.226 121.223 -0.142 0.000 2.017 21 L HA -0.188 4.153 4.340 0.002 0.000 0.208 21 L C 2.037 178.880 176.870 -0.046 0.000 1.073 21 L CA 2.116 56.893 54.840 -0.104 0.000 0.745 21 L CB -0.712 41.270 42.059 -0.128 0.000 0.894 21 L HN 0.328 nan 8.230 nan 0.000 0.432 22 D N -0.551 119.831 120.400 -0.030 0.000 2.104 22 D HA -0.192 4.449 4.640 0.002 0.000 0.194 22 D C 2.366 178.673 176.300 0.012 0.000 0.994 22 D CA 1.424 55.422 54.000 -0.004 0.000 0.830 22 D CB -0.076 40.729 40.800 0.009 0.000 0.959 22 D HN 0.312 nan 8.370 nan 0.000 0.452 23 I N 0.707 121.290 120.570 0.023 0.000 2.286 23 I HA -0.192 3.980 4.170 0.002 0.000 0.245 23 I C 2.448 178.589 176.117 0.040 0.000 1.104 23 I CA 0.735 62.057 61.300 0.037 0.000 1.397 23 I CB -0.203 37.830 38.000 0.055 0.000 1.072 23 I HN -0.081 nan 8.210 nan 0.000 0.417 24 A N 0.797 123.636 122.820 0.031 0.000 1.883 24 A HA -0.261 4.061 4.320 0.002 0.000 0.217 24 A C 2.182 179.797 177.584 0.052 0.000 1.186 24 A CA 1.875 53.938 52.037 0.043 0.000 0.624 24 A CB -0.708 18.305 19.000 0.020 0.000 0.822 24 A HN 0.439 nan 8.150 nan 0.000 0.444 25 E N -0.495 119.722 120.200 0.029 0.000 2.097 25 E HA -0.234 4.118 4.350 0.002 0.000 0.196 25 E C 1.817 178.441 176.600 0.040 0.000 1.000 25 E CA 1.222 57.639 56.400 0.028 0.000 0.804 25 E CB -0.325 29.379 29.700 0.006 0.000 0.740 25 E HN 0.722 nan 8.360 nan 0.000 0.454 26 N N 0.392 119.116 118.700 0.040 0.000 2.573 26 N HA -0.136 4.605 4.740 0.002 0.000 0.187 26 N C 1.094 176.650 175.510 0.076 0.000 1.107 26 N CA 0.464 53.541 53.050 0.044 0.000 0.918 26 N CB 0.272 38.779 38.487 0.033 0.000 0.966 26 N HN 0.142 nan 8.380 nan 0.000 0.448 27 E N -0.177 120.087 120.200 0.108 0.000 2.498 27 E HA 0.142 4.493 4.350 0.002 0.000 0.203 27 E C -0.266 176.498 176.600 0.274 0.000 1.013 27 E CA 0.045 56.561 56.400 0.192 0.000 0.927 27 E CB 0.562 30.365 29.700 0.171 0.000 1.012 27 E HN 0.398 nan 8.360 nan 0.000 0.482 28 M N 0.919 120.612 119.600 0.156 0.000 2.634 28 M HA 0.250 4.732 4.480 0.002 0.000 0.211 28 M C -2.201 174.102 176.300 0.004 0.000 1.019 28 M CA -1.697 53.671 55.300 0.114 0.000 0.834 28 M CB 1.257 33.923 32.600 0.109 0.000 1.376 28 M HN -0.256 nan 8.290 nan 0.000 0.465 29 P HA -0.124 nan 4.420 nan 0.000 0.218 29 P C 1.559 178.652 177.300 -0.346 0.000 1.148 29 P CA 1.411 64.372 63.100 -0.231 0.000 0.822 29 P CB 0.161 31.705 31.700 -0.260 0.000 0.784 30 G N 0.076 108.548 108.800 -0.547 0.000 2.453 30 G HA2 -0.227 3.734 3.960 0.002 0.000 0.215 30 G HA3 -0.227 3.734 3.960 0.002 0.000 0.215 30 G C 1.518 176.387 174.900 -0.052 0.000 1.201 30 G CA 0.611 45.564 45.100 -0.245 0.000 0.784 30 G HN 0.207 nan 8.290 nan 0.000 0.545 31 L N 0.012 121.247 121.223 0.021 0.000 1.989 31 L HA -0.123 4.218 4.340 0.002 0.000 0.211 31 L C 3.100 179.972 176.870 0.003 0.000 1.071 31 L CA 1.055 55.922 54.840 0.045 0.000 0.749 31 L CB -0.417 41.689 42.059 0.079 0.000 0.890 31 L HN 0.160 nan 8.230 nan 0.000 0.431 32 M N -0.820 118.770 119.600 -0.017 0.000 2.267 32 M HA -0.203 4.278 4.480 0.002 0.000 0.263 32 M C 2.259 178.529 176.300 -0.049 0.000 1.063 32 M CA 1.475 56.759 55.300 -0.027 0.000 1.090 32 M CB -1.379 31.206 32.600 -0.026 0.000 1.392 32 M HN 0.111 nan 8.290 nan 0.000 0.422 33 R N 0.299 120.754 120.500 -0.074 0.000 2.073 33 R HA 0.056 4.397 4.340 0.002 0.000 0.229 33 R C 1.991 178.217 176.300 -0.124 0.000 1.120 33 R CA 1.159 57.198 56.100 -0.101 0.000 0.967 33 R CB -0.384 29.845 30.300 -0.118 0.000 0.862 33 R HN 0.233 nan 8.270 nan 0.000 0.436 34 M N -0.097 119.461 119.600 -0.069 0.000 2.279 34 M HA -0.078 4.403 4.480 0.002 0.000 0.264 34 M C 1.952 178.242 176.300 -0.016 0.000 1.062 34 M CA 1.389 56.668 55.300 -0.036 0.000 1.099 34 M CB -0.671 32.003 32.600 0.124 0.000 1.394 34 M HN 0.086 nan 8.290 nan 0.000 0.426 35 R N 0.501 120.994 120.500 -0.012 0.000 2.061 35 R HA -0.118 4.223 4.340 0.002 0.000 0.230 35 R C 2.174 178.460 176.300 -0.024 0.000 1.140 35 R CA 1.518 57.622 56.100 0.006 0.000 0.940 35 R CB -0.209 30.090 30.300 -0.002 0.000 0.839 35 R HN 0.508 nan 8.270 nan 0.000 0.429 36 E N 0.908 121.071 120.200 -0.062 0.000 2.070 36 E HA -0.244 4.108 4.350 0.002 0.000 0.197 36 E C 1.959 178.500 176.600 -0.097 0.000 1.004 36 E CA 1.784 58.143 56.400 -0.068 0.000 0.805 36 E CB -0.240 29.416 29.700 -0.073 0.000 0.744 36 E HN 0.479 nan 8.360 nan 0.000 0.451 37 M N -1.260 118.208 119.600 -0.220 0.000 2.541 37 M HA 0.094 4.576 4.480 0.002 0.000 0.252 37 M C 0.637 176.805 176.300 -0.220 0.000 1.125 37 M CA 1.110 56.222 55.300 -0.313 0.000 1.091 37 M CB 0.212 32.481 32.600 -0.552 0.000 1.420 37 M HN -0.011 nan 8.290 nan 0.000 0.486 38 Y N -0.366 119.943 120.300 0.015 0.000 2.471 38 Y HA 0.393 4.945 4.550 0.002 0.000 0.249 38 Y C 2.448 178.356 175.900 0.014 0.000 1.116 38 Y CA -0.810 57.301 58.100 0.018 0.000 1.240 38 Y CB -0.253 38.221 38.460 0.023 0.000 1.251 38 Y HN 0.176 nan 8.280 nan 0.000 0.527 39 S N 0.531 116.313 115.700 0.136 0.000 2.365 39 S HA -0.249 4.222 4.470 0.002 0.000 0.225 39 S C 2.293 176.938 174.600 0.074 0.000 1.039 39 S CA 1.764 60.013 58.200 0.082 0.000 1.033 39 S CB -0.221 63.003 63.200 0.041 0.000 0.887 39 S HN 0.522 nan 8.310 nan 0.000 0.447 40 A N 0.780 123.645 122.820 0.074 0.000 1.855 40 A HA 0.001 4.322 4.320 0.002 0.000 0.213 40 A C 2.302 179.931 177.584 0.074 0.000 1.195 40 A CA 1.759 53.833 52.037 0.061 0.000 0.610 40 A CB -1.110 17.920 19.000 0.050 0.000 0.837 40 A HN 0.542 nan 8.150 nan 0.000 0.444 41 S N 0.371 116.135 115.700 0.108 0.000 2.380 41 S HA -0.186 4.286 4.470 0.002 0.000 0.229 41 S C 0.656 175.296 174.600 0.066 0.000 1.043 41 S CA 1.339 59.599 58.200 0.100 0.000 1.038 41 S CB -0.407 62.892 63.200 0.166 0.000 0.872 41 S HN 0.538 nan 8.310 nan 0.000 0.456 42 K N -0.020 120.425 120.400 0.074 0.000 3.257 42 K HA -0.128 4.194 4.320 0.002 0.000 0.270 42 K C -2.236 174.379 176.600 0.025 0.000 0.984 42 K CA 0.860 57.175 56.287 0.046 0.000 0.739 42 K CB -1.795 30.732 32.500 0.045 0.000 1.351 42 K HN 0.419 nan 8.250 nan 0.000 0.463 43 P HA -0.151 nan 4.420 nan 0.000 0.221 43 P C 1.193 178.548 177.300 0.091 0.000 1.145 43 P CA 0.959 64.034 63.100 -0.042 0.000 0.795 43 P CB 0.145 31.711 31.700 -0.223 0.000 0.775 44 L N -1.042 120.209 121.223 0.047 0.000 2.592 44 L HA 0.098 4.439 4.340 0.002 0.000 0.227 44 L C 1.206 178.078 176.870 0.003 0.000 1.127 44 L CA -0.398 54.442 54.840 0.000 0.000 0.884 44 L CB -0.529 41.457 42.059 -0.122 0.000 1.065 44 L HN -0.080 nan 8.230 nan 0.000 0.457 45 K N 1.086 121.549 120.400 0.105 0.000 2.524 45 K HA 0.091 4.412 4.320 0.002 0.000 0.279 45 K C 1.105 177.841 176.600 0.225 0.000 0.993 45 K CA 1.203 57.554 56.287 0.108 0.000 1.030 45 K CB 0.267 32.824 32.500 0.094 0.000 0.891 45 K HN 0.182 nan 8.250 nan 0.000 0.488 46 G N 1.483 110.360 108.800 0.127 0.000 2.176 46 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 46 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 46 G C 0.175 175.128 174.900 0.088 0.000 0.979 46 G CA 0.134 45.357 45.100 0.204 0.000 0.641 46 G HN 1.054 nan 8.290 nan 0.000 0.530 47 A N 0.037 122.627 122.820 -0.383 0.000 2.310 47 A HA 0.827 5.148 4.320 0.002 0.000 0.299 47 A C 0.558 177.756 177.584 -0.645 0.000 1.147 47 A CA -0.353 51.004 52.037 -1.133 0.000 0.818 47 A CB 0.588 18.586 19.000 -1.670 0.000 1.096 47 A HN 0.397 nan 8.150 nan 0.000 0.495 48 R N 2.316 122.373 120.500 -0.739 0.000 2.402 48 R HA 0.314 4.655 4.340 0.002 0.000 0.290 48 R C -1.341 174.519 176.300 -0.733 0.000 1.321 48 R CA -0.158 55.440 56.100 -0.837 0.000 1.283 48 R CB 0.749 30.251 30.300 -1.330 0.000 1.111 48 R HN 0.703 nan 8.270 nan 0.000 0.578 49 I N 1.924 122.304 120.570 -0.317 0.000 2.396 49 I HA 0.186 4.357 4.170 0.002 0.000 0.289 49 I C 0.583 176.728 176.117 0.047 0.000 1.056 49 I CA -0.048 61.152 61.300 -0.167 0.000 1.365 49 I CB 1.390 39.331 38.000 -0.099 0.000 1.407 49 I HN 0.420 nan 8.210 nan 0.000 0.509 50 A N 5.818 128.590 122.820 -0.080 0.000 2.273 50 A HA 0.693 5.014 4.320 0.002 0.000 0.320 50 A C 0.313 177.658 177.584 -0.398 0.000 1.358 50 A CA -0.426 51.549 52.037 -0.102 0.000 0.910 50 A CB 0.156 19.098 19.000 -0.095 0.000 1.159 50 A HN 0.818 nan 8.150 nan 0.000 0.526 51 G N -0.181 108.169 108.800 -0.749 0.000 2.389 51 G HA2 0.460 4.422 3.960 0.002 0.000 0.317 51 G HA3 0.460 4.422 3.960 0.002 0.000 0.317 51 G C -0.538 173.560 174.900 -1.336 0.000 1.137 51 G CA -0.338 43.868 45.100 -1.490 0.000 0.870 51 G HN 0.933 nan 8.290 nan 0.000 0.496 52 C N 3.476 122.234 119.300 -0.904 0.000 3.328 52 C HA 0.689 5.150 4.460 0.002 0.000 0.230 52 C C -0.601 174.217 174.990 -0.287 0.000 1.232 52 C CA -0.625 58.087 59.018 -0.510 0.000 1.431 52 C CB -1.833 25.719 27.740 -0.314 0.000 1.818 52 C HN 0.621 nan 8.230 nan 0.000 0.484 53 L N 4.233 125.395 121.223 -0.102 0.000 2.409 53 L HA 0.587 4.928 4.340 0.002 0.000 0.262 53 L C -0.165 176.859 176.870 0.257 0.000 0.992 53 L CA -0.279 54.634 54.840 0.122 0.000 0.817 53 L CB 1.490 43.812 42.059 0.438 0.000 1.350 53 L HN 0.508 nan 8.230 nan 0.000 0.411 54 H N 3.559 122.801 119.070 0.286 0.000 3.195 54 H HA -0.077 4.480 4.556 0.002 0.000 0.302 54 H C 0.018 175.488 175.328 0.237 0.000 0.950 54 H CA 0.213 56.396 56.048 0.226 0.000 1.398 54 H CB 0.366 30.223 29.762 0.159 0.000 1.377 54 H HN 0.421 nan 8.280 nan 0.000 0.572 55 M N 4.483 124.262 119.600 0.299 0.000 2.974 55 M HA 0.064 4.546 4.480 0.002 0.000 0.301 55 M C -0.124 176.243 176.300 0.111 0.000 1.409 55 M CA -0.286 55.115 55.300 0.169 0.000 1.515 55 M CB -0.765 31.941 32.600 0.177 0.000 1.163 55 M HN 0.679 nan 8.290 nan 0.000 0.520 56 T N -0.715 113.894 114.554 0.093 0.000 2.870 56 T HA 0.531 4.882 4.350 0.002 0.000 0.277 56 T C 1.026 175.718 174.700 -0.013 0.000 1.000 56 T CA -0.915 61.230 62.100 0.073 0.000 0.982 56 T CB 0.724 69.666 68.868 0.123 0.000 1.249 56 T HN 0.137 nan 8.240 nan 0.000 0.589 57 V N 1.039 120.937 119.914 -0.027 0.000 2.358 57 V HA -0.097 4.024 4.120 0.002 0.000 0.246 57 V C 2.738 178.817 176.094 -0.026 0.000 1.047 57 V CA 2.046 64.283 62.300 -0.106 0.000 1.035 57 V CB -1.142 30.609 31.823 -0.120 0.000 0.658 57 V HN 0.848 nan 8.190 nan 0.000 0.452 58 E N 0.337 120.589 120.200 0.087 0.000 2.051 58 E HA -0.174 4.178 4.350 0.002 0.000 0.192 58 E C 2.283 179.075 176.600 0.319 0.000 0.991 58 E CA 1.900 58.437 56.400 0.228 0.000 0.799 58 E CB -0.800 29.052 29.700 0.254 0.000 0.748 58 E HN 0.541 nan 8.360 nan 0.000 0.449 59 T N 0.505 115.195 114.554 0.226 0.000 2.881 59 T HA -0.133 4.218 4.350 0.002 0.000 0.270 59 T C 1.859 176.284 174.700 -0.459 0.000 1.068 59 T CA 1.098 63.050 62.100 -0.245 0.000 1.131 59 T CB -0.306 68.456 68.868 -0.178 0.000 0.871 59 T HN 0.291 nan 8.240 nan 0.000 0.479 60 A N 1.056 123.707 122.820 -0.282 0.000 1.902 60 A HA -0.035 4.286 4.320 0.002 0.000 0.217 60 A C 2.518 179.943 177.584 -0.264 0.000 1.181 60 A CA 1.238 53.089 52.037 -0.310 0.000 0.623 60 A CB -0.841 18.019 19.000 -0.234 0.000 0.818 60 A HN 0.391 nan 8.150 nan 0.000 0.443 61 V N -0.209 119.607 119.914 -0.163 0.000 2.626 61 V HA -0.185 3.937 4.120 0.002 0.000 0.252 61 V C 2.422 178.424 176.094 -0.154 0.000 1.067 61 V CA 1.682 63.919 62.300 -0.106 0.000 1.081 61 V CB -0.780 31.041 31.823 -0.004 0.000 0.686 61 V HN 0.604 nan 8.190 nan 0.000 0.468 62 L N 0.233 121.282 121.223 -0.291 0.000 2.044 62 L HA -0.061 4.280 4.340 0.002 0.000 0.205 62 L C 2.205 178.853 176.870 -0.371 0.000 1.075 62 L CA 1.832 56.433 54.840 -0.398 0.000 0.747 62 L CB -0.437 41.094 42.059 -0.880 0.000 0.903 62 L HN 0.191 nan 8.230 nan 0.000 0.435 63 I N -0.184 120.067 120.570 -0.531 0.000 2.163 63 I HA -0.290 3.882 4.170 0.002 0.000 0.243 63 I C 2.356 178.339 176.117 -0.223 0.000 1.085 63 I CA 1.650 62.682 61.300 -0.446 0.000 1.347 63 I CB -0.593 37.061 38.000 -0.576 0.000 1.044 63 I HN 0.360 nan 8.210 nan 0.000 0.408 64 E N 0.133 120.212 120.200 -0.201 0.000 2.338 64 E HA -0.148 4.204 4.350 0.002 0.000 0.197 64 E C 2.053 178.604 176.600 -0.081 0.000 1.007 64 E CA 1.356 57.683 56.400 -0.122 0.000 0.849 64 E CB -0.109 29.524 29.700 -0.112 0.000 0.774 64 E HN 0.530 nan 8.360 nan 0.000 0.506 65 T N 1.221 115.722 114.554 -0.088 0.000 2.894 65 T HA 0.012 4.363 4.350 0.002 0.000 0.258 65 T C 2.031 176.717 174.700 -0.024 0.000 1.043 65 T CA 0.313 62.389 62.100 -0.040 0.000 1.141 65 T CB -0.018 68.833 68.868 -0.028 0.000 0.873 65 T HN 0.066 nan 8.240 nan 0.000 0.449 66 L N 1.018 122.212 121.223 -0.048 0.000 2.042 66 L HA -0.109 4.233 4.340 0.002 0.000 0.210 66 L C 2.629 179.484 176.870 -0.025 0.000 1.076 66 L CA 1.013 55.835 54.840 -0.030 0.000 0.749 66 L CB -0.774 41.273 42.059 -0.021 0.000 0.893 66 L HN 0.146 nan 8.230 nan 0.000 0.432 67 V N 0.085 119.983 119.914 -0.028 0.000 2.343 67 V HA -0.288 3.833 4.120 0.002 0.000 0.247 67 V C 2.762 178.851 176.094 -0.007 0.000 1.051 67 V CA 1.756 64.047 62.300 -0.016 0.000 1.036 67 V CB -1.052 30.757 31.823 -0.023 0.000 0.654 67 V HN 0.495 nan 8.190 nan 0.000 0.451 68 A N -0.342 122.474 122.820 -0.006 0.000 2.024 68 A HA -0.141 4.181 4.320 0.002 0.000 0.220 68 A C 1.861 179.463 177.584 0.030 0.000 1.164 68 A CA 1.545 53.588 52.037 0.010 0.000 0.643 68 A CB -0.466 18.541 19.000 0.011 0.000 0.806 68 A HN 0.447 nan 8.150 nan 0.000 0.451 69 L N -0.827 120.412 121.223 0.027 0.000 2.627 69 L HA 0.267 4.609 4.340 0.002 0.000 0.232 69 L C 1.677 178.553 176.870 0.011 0.000 1.150 69 L CA 0.919 55.779 54.840 0.035 0.000 0.917 69 L CB -0.670 41.404 42.059 0.025 0.000 1.104 69 L HN 0.595 nan 8.230 nan 0.000 0.445 70 G N -1.321 107.484 108.800 0.008 0.000 2.162 70 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 70 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 70 G C 0.646 175.534 174.900 -0.021 0.000 0.976 70 G CA 0.272 45.376 45.100 0.006 0.000 0.655 70 G HN 0.686 nan 8.290 nan 0.000 0.533 71 A N -0.471 122.320 122.820 -0.048 0.000 2.296 71 A HA 0.674 4.996 4.320 0.002 0.000 0.264 71 A C 0.376 177.943 177.584 -0.028 0.000 1.097 71 A CA 0.158 52.137 52.037 -0.098 0.000 0.811 71 A CB 0.467 19.394 19.000 -0.122 0.000 1.072 71 A HN 0.424 nan 8.150 nan 0.000 0.495 72 E N 0.116 120.308 120.200 -0.014 0.000 2.145 72 E HA 0.488 4.839 4.350 0.002 0.000 0.262 72 E C -1.406 175.381 176.600 0.312 0.000 0.883 72 E CA -0.390 56.098 56.400 0.147 0.000 0.748 72 E CB 1.508 31.332 29.700 0.206 0.000 1.140 72 E HN 0.432 nan 8.360 nan 0.000 0.417 73 V N 3.430 123.485 119.914 0.235 0.000 2.581 73 V HA 0.556 4.677 4.120 0.002 0.000 0.303 73 V C -0.006 176.165 176.094 0.128 0.000 1.041 73 V CA -0.923 61.534 62.300 0.262 0.000 0.907 73 V CB 1.846 33.810 31.823 0.235 0.000 0.994 73 V HN 0.587 nan 8.190 nan 0.000 0.442 74 R N 2.912 123.477 120.500 0.108 0.000 2.507 74 R HA 0.310 4.651 4.340 0.002 0.000 0.298 74 R C -1.315 175.061 176.300 0.125 0.000 1.087 74 R CA -0.344 55.737 56.100 -0.032 0.000 0.917 74 R CB 1.856 31.865 30.300 -0.486 0.000 1.173 74 R HN 0.798 nan 8.270 nan 0.000 0.472 75 W N 1.605 122.916 121.300 0.018 0.000 2.481 75 W HA 0.496 5.157 4.660 0.002 0.000 0.369 75 W C -0.045 176.510 176.519 0.060 0.000 1.235 75 W CA 0.005 57.357 57.345 0.012 0.000 1.344 75 W CB 2.131 31.582 29.460 -0.015 0.000 1.360 75 W HN 0.535 nan 8.180 nan 0.000 0.658 76 S N 0.567 116.315 115.700 0.080 0.000 2.586 76 S HA 0.238 4.709 4.470 0.002 0.000 0.277 76 S C -1.176 173.491 174.600 0.111 0.000 1.131 76 S CA -0.766 57.487 58.200 0.088 0.000 0.848 76 S CB 1.191 64.308 63.200 -0.138 0.000 1.091 76 S HN 0.426 nan 8.310 nan 0.000 0.453 77 S N 0.287 116.079 115.700 0.154 0.000 2.586 77 S HA 0.404 4.875 4.470 0.002 0.000 0.274 77 S C 1.069 175.771 174.600 0.170 0.000 1.281 77 S CA -0.230 58.085 58.200 0.190 0.000 1.035 77 S CB 0.099 63.422 63.200 0.203 0.000 0.962 77 S HN 1.686 nan 8.310 nan 0.000 0.512 78 C N 3.791 123.153 119.300 0.102 0.000 2.435 78 C HA 0.551 5.013 4.460 0.002 0.000 0.326 78 C C 0.285 175.364 174.990 0.148 0.000 1.328 78 C CA -1.001 58.113 59.018 0.161 0.000 1.741 78 C CB -2.317 25.382 27.740 -0.068 0.000 1.998 78 C HN 0.752 nan 8.230 nan 0.000 0.585 79 N N 0.796 119.612 118.700 0.194 0.000 2.521 79 N HA 0.217 4.959 4.740 0.002 0.000 0.269 79 N C 0.441 175.889 175.510 -0.104 0.000 1.079 79 N CA -0.313 52.721 53.050 -0.028 0.000 0.980 79 N CB 1.512 40.100 38.487 0.168 0.000 1.667 79 N HN 0.429 nan 8.380 nan 0.000 0.498 80 I N -0.461 119.862 120.570 -0.411 0.000 3.083 80 I HA 0.029 4.201 4.170 0.002 0.000 0.273 80 I C -0.137 175.646 176.117 -0.557 0.000 1.297 80 I CA 1.189 62.162 61.300 -0.545 0.000 1.452 80 I CB -0.206 37.313 38.000 -0.800 0.000 1.078 80 I HN 0.237 nan 8.210 nan 0.000 0.484 81 F N 0.715 120.653 119.950 -0.020 0.000 2.784 81 F HA 0.187 4.716 4.527 0.002 0.000 0.323 81 F C 2.515 178.332 175.800 0.030 0.000 1.085 81 F CA 0.197 58.203 58.000 0.009 0.000 1.196 81 F CB -0.379 38.624 39.000 0.005 0.000 1.053 81 F HN 0.104 nan 8.300 nan 0.000 0.578 82 S N -0.786 115.033 115.700 0.198 0.000 2.515 82 S HA -0.034 4.438 4.470 0.002 0.000 0.231 82 S C 0.814 175.518 174.600 0.172 0.000 0.987 82 S CA 0.296 58.589 58.200 0.155 0.000 0.936 82 S CB -1.271 62.065 63.200 0.227 0.000 0.766 82 S HN 0.153 nan 8.310 nan 0.000 0.528 83 T N 2.513 117.170 114.554 0.171 0.000 2.901 83 T HA 0.238 4.589 4.350 0.002 0.000 0.301 83 T C -0.355 174.442 174.700 0.161 0.000 1.012 83 T CA -0.157 62.043 62.100 0.167 0.000 1.135 83 T CB 0.862 69.819 68.868 0.149 0.000 0.936 83 T HN 0.359 nan 8.240 nan 0.000 0.539 84 Q N 1.782 121.673 119.800 0.151 0.000 2.400 84 Q HA 0.160 4.502 4.340 0.002 0.000 0.255 84 Q C 0.287 176.401 176.000 0.190 0.000 1.008 84 Q CA -0.574 55.326 55.803 0.162 0.000 0.841 84 Q CB 0.929 29.772 28.738 0.175 0.000 1.220 84 Q HN 0.550 nan 8.270 nan 0.000 0.474 85 D N 1.085 121.599 120.400 0.191 0.000 2.149 85 D HA -0.216 4.425 4.640 0.002 0.000 0.198 85 D C 1.635 178.045 176.300 0.182 0.000 0.990 85 D CA 1.438 55.554 54.000 0.193 0.000 0.839 85 D CB 0.205 41.125 40.800 0.199 0.000 0.948 85 D HN 0.675 nan 8.370 nan 0.000 0.460 86 H N 0.137 119.153 119.070 -0.090 0.000 2.428 86 H HA 0.239 4.796 4.556 0.002 0.000 0.296 86 H C 1.841 177.049 175.328 -0.201 0.000 1.062 86 H CA 1.262 57.203 56.048 -0.178 0.000 1.350 86 H CB -0.768 28.666 29.762 -0.547 0.000 1.403 86 H HN 0.050 nan 8.280 nan 0.000 0.533 87 A N 1.898 124.495 122.820 -0.372 0.000 1.855 87 A HA 0.093 4.414 4.320 0.002 0.000 0.215 87 A C 2.796 180.257 177.584 -0.204 0.000 1.191 87 A CA 2.051 53.836 52.037 -0.420 0.000 0.613 87 A CB -1.225 17.596 19.000 -0.298 0.000 0.829 87 A HN 0.597 nan 8.150 nan 0.000 0.442 88 A N -0.126 122.645 122.820 -0.081 0.000 1.940 88 A HA 0.119 4.441 4.320 0.002 0.000 0.219 88 A C 2.473 179.995 177.584 -0.104 0.000 1.176 88 A CA 2.192 54.196 52.037 -0.055 0.000 0.631 88 A CB -0.969 18.064 19.000 0.055 0.000 0.814 88 A HN 1.056 nan 8.150 nan 0.000 0.446 89 A N -0.147 122.630 122.820 -0.073 0.000 1.877 89 A HA 0.166 4.488 4.320 0.002 0.000 0.216 89 A C 2.503 179.996 177.584 -0.151 0.000 1.186 89 A CA 2.042 54.023 52.037 -0.092 0.000 0.620 89 A CB -1.022 17.977 19.000 -0.000 0.000 0.822 89 A HN 1.097 nan 8.150 nan 0.000 0.443 90 A N -0.421 122.309 122.820 -0.150 0.000 1.972 90 A HA -0.031 4.290 4.320 0.002 0.000 0.219 90 A C 2.010 179.489 177.584 -0.175 0.000 1.169 90 A CA 1.541 53.486 52.037 -0.153 0.000 0.635 90 A CB -0.406 18.487 19.000 -0.179 0.000 0.810 90 A HN 0.410 nan 8.150 nan 0.000 0.446 91 I N -0.340 120.110 120.570 -0.200 0.000 2.233 91 I HA -0.157 4.015 4.170 0.002 0.000 0.243 91 I C 2.947 178.915 176.117 -0.248 0.000 1.093 91 I CA 1.343 62.520 61.300 -0.205 0.000 1.380 91 I CB -1.533 36.343 38.000 -0.207 0.000 1.067 91 I HN 0.354 nan 8.210 nan 0.000 0.413 92 A N 0.957 123.559 122.820 -0.363 0.000 1.858 92 A HA -0.269 4.053 4.320 0.002 0.000 0.216 92 A C 2.286 179.544 177.584 -0.543 0.000 1.190 92 A CA 2.190 53.832 52.037 -0.659 0.000 0.617 92 A CB -0.611 17.632 19.000 -1.262 0.000 0.827 92 A HN 0.312 nan 8.150 nan 0.000 0.443 93 K N 0.550 120.714 120.400 -0.394 0.000 2.281 93 K HA -0.025 4.297 4.320 0.002 0.000 0.203 93 K C 1.588 178.105 176.600 -0.137 0.000 1.046 93 K CA 1.660 57.822 56.287 -0.209 0.000 0.938 93 K CB -0.539 31.884 32.500 -0.129 0.000 0.737 93 K HN 0.348 nan 8.250 nan 0.000 0.458 94 A N -0.903 121.826 122.820 -0.151 0.000 2.169 94 A HA 0.298 4.619 4.320 0.002 0.000 0.212 94 A C 1.622 179.157 177.584 -0.081 0.000 1.153 94 A CA 0.897 52.873 52.037 -0.102 0.000 0.756 94 A CB -0.412 18.524 19.000 -0.108 0.000 0.813 94 A HN 0.589 nan 8.150 nan 0.000 0.471 95 G N -1.245 107.496 108.800 -0.099 0.000 2.201 95 G HA2 -0.175 3.787 3.960 0.002 0.000 0.212 95 G HA3 -0.175 3.787 3.960 0.002 0.000 0.212 95 G C 0.107 174.982 174.900 -0.043 0.000 0.994 95 G CA -0.043 45.030 45.100 -0.046 0.000 0.644 95 G HN 0.432 nan 8.290 nan 0.000 0.508 96 I N 2.743 123.265 120.570 -0.081 0.000 2.379 96 I HA 0.291 4.462 4.170 0.002 0.000 0.290 96 I C -2.024 174.060 176.117 -0.055 0.000 1.063 96 I CA -2.065 59.202 61.300 -0.055 0.000 1.351 96 I CB 1.082 39.042 38.000 -0.067 0.000 1.410 96 I HN -0.156 nan 8.210 nan 0.000 0.505 97 P HA -0.005 nan 4.420 nan 0.000 0.263 97 P C -0.558 176.784 177.300 0.070 0.000 1.247 97 P CA 0.238 63.363 63.100 0.043 0.000 0.876 97 P CB 0.299 32.101 31.700 0.171 0.000 0.928 98 V N 5.605 125.436 119.914 -0.139 0.000 2.487 98 V HA 0.553 4.674 4.120 0.002 0.000 0.298 98 V C -1.291 174.716 176.094 -0.146 0.000 1.028 98 V CA -0.792 61.523 62.300 0.024 0.000 0.860 98 V CB 0.625 32.450 31.823 0.004 0.000 0.991 98 V HN 0.224 nan 8.190 nan 0.000 0.427 99 F N 6.511 126.578 119.950 0.195 0.000 2.453 99 F HA 0.849 5.377 4.527 0.002 0.000 0.358 99 F C 0.361 176.323 175.800 0.270 0.000 1.129 99 F CA -0.073 58.095 58.000 0.280 0.000 1.200 99 F CB 1.406 40.495 39.000 0.148 0.000 1.431 99 F HN 0.754 nan 8.300 nan 0.000 0.503 100 A N 2.552 125.623 122.820 0.419 0.000 2.566 100 A HA 0.806 5.127 4.320 0.002 0.000 0.297 100 A C -2.157 175.668 177.584 0.402 0.000 1.059 100 A CA -0.710 51.505 52.037 0.297 0.000 0.691 100 A CB 1.185 20.322 19.000 0.229 0.000 1.282 100 A HN 0.705 nan 8.150 nan 0.000 0.401 101 W N 1.424 122.841 121.300 0.196 0.000 3.573 101 W HA 0.664 5.325 4.660 0.002 0.000 0.306 101 W C -0.883 175.738 176.519 0.170 0.000 1.227 101 W CA -0.939 56.505 57.345 0.166 0.000 1.212 101 W CB 0.817 30.369 29.460 0.153 0.000 1.331 101 W HN 0.806 nan 8.180 nan 0.000 0.524 102 K N 2.918 123.499 120.400 0.300 0.000 2.472 102 K HA 0.413 4.735 4.320 0.002 0.000 0.280 102 K C 0.931 177.722 176.600 0.319 0.000 1.028 102 K CA 1.598 58.031 56.287 0.244 0.000 1.045 102 K CB -0.029 32.627 32.500 0.260 0.000 0.902 102 K HN 1.569 nan 8.250 nan 0.000 0.478 103 G N 3.145 112.080 108.800 0.226 0.000 2.414 103 G HA2 -0.208 3.753 3.960 0.002 0.000 0.256 103 G HA3 -0.208 3.753 3.960 0.002 0.000 0.256 103 G C -0.543 174.437 174.900 0.134 0.000 1.128 103 G CA -0.027 45.257 45.100 0.308 0.000 0.944 103 G HN 0.681 nan 8.290 nan 0.000 0.500 104 E N 0.019 120.027 120.200 -0.319 0.000 2.322 104 E HA 0.634 4.985 4.350 0.002 0.000 0.257 104 E C 0.894 177.435 176.600 -0.100 0.000 1.155 104 E CA -0.104 56.075 56.400 -0.368 0.000 0.936 104 E CB 0.723 29.945 29.700 -0.797 0.000 1.130 104 E HN 0.475 nan 8.360 nan 0.000 0.465 105 T N -2.065 112.517 114.554 0.046 0.000 2.945 105 T HA 0.150 4.502 4.350 0.002 0.000 0.286 105 T C 0.442 175.174 174.700 0.053 0.000 1.025 105 T CA -0.863 61.272 62.100 0.058 0.000 1.039 105 T CB 1.241 70.186 68.868 0.129 0.000 1.068 105 T HN 0.186 nan 8.240 nan 0.000 0.497 106 D N 0.923 121.342 120.400 0.031 0.000 2.172 106 D HA -0.118 4.524 4.640 0.002 0.000 0.196 106 D C 1.742 178.127 176.300 0.143 0.000 0.999 106 D CA 1.562 55.600 54.000 0.063 0.000 0.856 106 D CB 0.011 40.830 40.800 0.032 0.000 0.934 106 D HN 0.747 nan 8.370 nan 0.000 0.453 107 E N 0.635 120.911 120.200 0.127 0.000 2.046 107 E HA -0.078 4.274 4.350 0.002 0.000 0.190 107 E C 2.043 178.764 176.600 0.202 0.000 0.982 107 E CA 0.728 57.216 56.400 0.145 0.000 0.800 107 E CB -0.222 29.546 29.700 0.113 0.000 0.756 107 E HN 0.388 nan 8.360 nan 0.000 0.449 108 E N -0.307 120.021 120.200 0.213 0.000 2.150 108 E HA -0.198 4.154 4.350 0.002 0.000 0.193 108 E C 1.726 178.466 176.600 0.232 0.000 0.985 108 E CA 0.783 57.362 56.400 0.299 0.000 0.814 108 E CB -0.177 29.781 29.700 0.430 0.000 0.752 108 E HN 0.287 nan 8.360 nan 0.000 0.466 109 Y N 1.437 121.738 120.300 0.001 0.000 2.114 109 Y HA -0.209 4.343 4.550 0.003 0.000 0.284 109 Y C 2.050 177.960 175.900 0.016 0.000 1.143 109 Y CA 1.333 59.396 58.100 -0.062 0.000 1.135 109 Y CB -0.268 38.129 38.460 -0.106 0.000 0.980 109 Y HN -0.006 nan 8.280 nan 0.000 0.499 110 L N -0.887 120.344 121.223 0.014 0.000 2.046 110 L HA -0.233 4.108 4.340 0.002 0.000 0.208 110 L C 2.346 179.179 176.870 -0.061 0.000 1.077 110 L CA 2.112 56.907 54.840 -0.074 0.000 0.747 110 L CB -0.720 41.382 42.059 0.072 0.000 0.896 110 L HN 0.609 nan 8.230 nan 0.000 0.432 111 W N 0.515 121.771 121.300 -0.072 0.000 2.318 111 W HA -0.305 4.356 4.660 0.002 0.000 0.313 111 W C 2.634 179.083 176.519 -0.118 0.000 1.221 111 W CA 2.228 59.544 57.345 -0.048 0.000 1.266 111 W CB -0.671 28.814 29.460 0.042 0.000 1.150 111 W HN 0.218 nan 8.180 nan 0.000 0.496 112 C N 0.269 119.569 119.300 0.000 0.000 2.413 112 C HA -0.223 4.239 4.460 0.002 0.000 0.276 112 C C 2.726 177.434 174.990 -0.471 0.000 1.248 112 C CA 1.262 60.146 59.018 -0.224 0.000 1.742 112 C CB -1.544 26.212 27.740 0.026 0.000 2.017 112 C HN 0.387 nan 8.230 nan 0.000 0.481 113 I N 0.820 121.115 120.570 -0.459 0.000 2.226 113 I HA -0.176 3.996 4.170 0.002 0.000 0.245 113 I C 2.580 178.421 176.117 -0.461 0.000 1.100 113 I CA 1.458 62.483 61.300 -0.458 0.000 1.374 113 I CB -0.707 37.023 38.000 -0.451 0.000 1.057 113 I HN 0.443 nan 8.210 nan 0.000 0.413 114 E N 0.567 120.495 120.200 -0.453 0.000 2.153 114 E HA -0.225 4.126 4.350 0.002 0.000 0.194 114 E C 2.036 178.322 176.600 -0.524 0.000 0.988 114 E CA 0.837 56.987 56.400 -0.416 0.000 0.811 114 E CB -0.223 29.308 29.700 -0.282 0.000 0.746 114 E HN 0.509 nan 8.360 nan 0.000 0.466 115 Q N -0.070 119.237 119.800 -0.822 0.000 2.364 115 Q HA -0.084 4.257 4.340 0.002 0.000 0.209 115 Q C 2.034 177.544 176.000 -0.817 0.000 0.977 115 Q CA 1.506 56.660 55.803 -1.082 0.000 0.885 115 Q CB -0.449 27.098 28.738 -1.985 0.000 0.941 115 Q HN 0.425 nan 8.270 nan 0.000 0.464 116 T N -3.692 110.516 114.554 -0.577 0.000 3.086 116 T HA 0.196 4.547 4.350 0.002 0.000 0.250 116 T C 1.763 176.336 174.700 -0.211 0.000 1.074 116 T CA -0.131 61.740 62.100 -0.382 0.000 0.988 116 T CB -0.038 68.649 68.868 -0.302 0.000 0.988 116 T HN 0.099 nan 8.240 nan 0.000 0.530 117 L N 0.210 121.255 121.223 -0.297 0.000 2.072 117 L HA 0.150 4.491 4.340 0.002 0.000 0.205 117 L C 1.128 177.819 176.870 -0.299 0.000 1.079 117 L CA 0.762 55.393 54.840 -0.348 0.000 0.752 117 L CB -0.483 41.237 42.059 -0.565 0.000 0.906 117 L HN 0.383 nan 8.230 nan 0.000 0.436 118 H N -0.513 118.585 119.070 0.047 0.000 2.488 118 H HA 0.354 4.911 4.556 0.002 0.000 0.322 118 H C -0.727 174.712 175.328 0.184 0.000 1.078 118 H CA -0.607 55.524 56.048 0.138 0.000 1.260 118 H CB 1.208 30.985 29.762 0.025 0.000 1.425 118 H HN -0.147 nan 8.280 nan 0.000 0.471 119 F N 1.874 121.851 119.950 0.045 0.000 2.461 119 F HA 0.169 4.697 4.527 0.002 0.000 0.337 119 F C 1.982 177.805 175.800 0.038 0.000 1.079 119 F CA -1.170 56.844 58.000 0.024 0.000 1.032 119 F CB 0.831 39.825 39.000 -0.010 0.000 1.327 119 F HN 0.358 nan 8.300 nan 0.000 0.491 120 K N 0.211 120.742 120.400 0.218 0.000 1.991 120 K HA -0.180 4.141 4.320 0.002 0.000 0.212 120 K C 0.207 176.880 176.600 0.121 0.000 1.049 120 K CA 2.232 58.597 56.287 0.129 0.000 0.932 120 K CB -0.961 31.600 32.500 0.101 0.000 0.717 120 K HN 0.602 nan 8.250 nan 0.000 0.441 121 D N 0.677 121.156 120.400 0.132 0.000 2.434 121 D HA 0.342 4.984 4.640 0.002 0.000 0.232 121 D C 0.579 176.925 176.300 0.076 0.000 1.166 121 D CA 0.234 54.286 54.000 0.087 0.000 0.830 121 D CB 0.560 41.402 40.800 0.069 0.000 0.960 121 D HN 0.542 nan 8.370 nan 0.000 0.497 122 G N 0.247 109.113 108.800 0.109 0.000 2.361 122 G HA2 0.088 4.050 3.960 0.002 0.000 0.331 122 G HA3 0.088 4.050 3.960 0.002 0.000 0.331 122 G C -3.180 171.788 174.900 0.114 0.000 1.324 122 G CA -1.161 43.990 45.100 0.086 0.000 0.984 122 G HN -0.056 nan 8.290 nan 0.000 0.586 123 P HA 0.475 nan 4.420 nan 0.000 0.279 123 P C 0.639 177.809 177.300 -0.218 0.000 1.282 123 P CA -0.653 62.465 63.100 0.029 0.000 0.788 123 P CB 0.507 32.225 31.700 0.030 0.000 1.139 124 L N -0.323 120.731 121.223 -0.283 0.000 2.499 124 L HA 0.227 4.568 4.340 0.002 0.000 0.273 124 L C 0.675 177.342 176.870 -0.338 0.000 1.195 124 L CA -0.116 54.445 54.840 -0.466 0.000 0.882 124 L CB -0.443 41.449 42.059 -0.278 0.000 1.133 124 L HN 0.306 nan 8.230 nan 0.000 0.483 125 N N 2.811 121.276 118.700 -0.391 0.000 2.184 125 N HA 0.257 4.998 4.740 0.002 0.000 0.206 125 N C -0.333 175.064 175.510 -0.188 0.000 1.151 125 N CA -0.145 52.783 53.050 -0.203 0.000 0.878 125 N CB 0.563 38.978 38.487 -0.119 0.000 1.014 125 N HN 0.562 nan 8.380 nan 0.000 0.512 126 M N 0.450 119.878 119.600 -0.286 0.000 2.622 126 M HA 0.506 4.988 4.480 0.002 0.000 0.276 126 M C -1.609 174.565 176.300 -0.211 0.000 1.265 126 M CA -0.618 54.542 55.300 -0.233 0.000 0.850 126 M CB 2.428 34.822 32.600 -0.343 0.000 1.720 126 M HN -0.097 nan 8.290 nan 0.000 0.465 127 I N 1.926 122.396 120.570 -0.168 0.000 2.571 127 I HA 0.445 4.616 4.170 0.002 0.000 0.289 127 I C -1.251 174.766 176.117 -0.167 0.000 1.115 127 I CA -0.554 60.641 61.300 -0.176 0.000 1.045 127 I CB 2.682 40.597 38.000 -0.141 0.000 1.238 127 I HN 0.499 nan 8.210 nan 0.000 0.424 128 L N 5.883 126.970 121.223 -0.228 0.000 2.433 128 L HA 0.473 4.814 4.340 0.002 0.000 0.256 128 L C -1.045 175.668 176.870 -0.262 0.000 1.063 128 L CA -0.237 54.485 54.840 -0.197 0.000 0.922 128 L CB 0.589 42.549 42.059 -0.165 0.000 1.238 128 L HN 0.515 nan 8.230 nan 0.000 0.466 129 D N 1.864 122.159 120.400 -0.174 0.000 2.332 129 D HA 0.311 4.953 4.640 0.002 0.000 0.252 129 D C -1.133 175.100 176.300 -0.111 0.000 1.050 129 D CA 0.022 53.922 54.000 -0.165 0.000 0.970 129 D CB 1.877 42.601 40.800 -0.127 0.000 1.141 129 D HN 0.348 nan 8.370 nan 0.000 0.485 130 D N 0.113 120.441 120.400 -0.120 0.000 2.323 130 D HA 0.420 5.062 4.640 0.002 0.000 0.242 130 D C 0.431 176.610 176.300 -0.201 0.000 1.347 130 D CA -0.146 53.777 54.000 -0.128 0.000 0.988 130 D CB 0.257 40.999 40.800 -0.095 0.000 1.314 130 D HN 0.566 nan 8.370 nan 0.000 0.564 131 G N 1.745 110.335 108.800 -0.350 0.000 2.255 131 G HA2 -0.045 3.916 3.960 0.002 0.000 0.196 131 G HA3 -0.045 3.916 3.960 0.002 0.000 0.196 131 G C 1.090 175.951 174.900 -0.065 0.000 0.998 131 G CA 0.474 45.251 45.100 -0.538 0.000 0.656 131 G HN 1.469 nan 8.290 nan 0.000 0.490 132 G N -0.002 108.781 108.800 -0.029 0.000 2.205 132 G HA2 -0.324 3.638 3.960 0.002 0.000 0.261 132 G HA3 -0.324 3.638 3.960 0.002 0.000 0.261 132 G C 0.865 175.818 174.900 0.089 0.000 0.980 132 G CA 1.155 46.274 45.100 0.031 0.000 0.632 132 G HN 0.673 nan 8.290 nan 0.000 0.533 133 D N 0.004 120.502 120.400 0.163 0.000 2.133 133 D HA -0.079 4.563 4.640 0.002 0.000 0.195 133 D C 2.474 178.800 176.300 0.042 0.000 0.997 133 D CA 1.286 55.391 54.000 0.176 0.000 0.840 133 D CB -0.159 40.809 40.800 0.279 0.000 0.947 133 D HN 0.471 nan 8.370 nan 0.000 0.452 134 L N 0.469 121.672 121.223 -0.033 0.000 2.023 134 L HA -0.154 4.187 4.340 0.002 0.000 0.205 134 L C 2.503 179.330 176.870 -0.071 0.000 1.073 134 L CA 1.867 56.639 54.840 -0.113 0.000 0.745 134 L CB -0.666 41.283 42.059 -0.183 0.000 0.900 134 L HN 0.173 nan 8.230 nan 0.000 0.435 135 T N -3.256 111.282 114.554 -0.028 0.000 2.977 135 T HA -0.175 4.177 4.350 0.002 0.000 0.271 135 T C 1.394 176.186 174.700 0.154 0.000 1.105 135 T CA 1.836 63.974 62.100 0.064 0.000 1.116 135 T CB -0.385 68.508 68.868 0.041 0.000 0.878 135 T HN 0.321 nan 8.240 nan 0.000 0.509 136 N N 0.156 118.897 118.700 0.068 0.000 2.305 136 N HA 0.208 4.949 4.740 0.002 0.000 0.179 136 N C 1.541 177.093 175.510 0.070 0.000 1.019 136 N CA 0.578 53.671 53.050 0.072 0.000 0.869 136 N CB -0.291 38.227 38.487 0.052 0.000 1.000 136 N HN 0.248 nan 8.380 nan 0.000 0.431 137 L N 1.033 122.267 121.223 0.019 0.000 2.012 137 L HA -0.040 4.301 4.340 0.002 0.000 0.210 137 L C 1.631 178.493 176.870 -0.013 0.000 1.073 137 L CA 1.561 56.393 54.840 -0.014 0.000 0.748 137 L CB -0.500 41.494 42.059 -0.107 0.000 0.891 137 L HN 0.223 nan 8.230 nan 0.000 0.431 138 I N -1.177 119.349 120.570 -0.073 0.000 2.142 138 I HA -0.335 3.837 4.170 0.002 0.000 0.240 138 I C 2.416 178.519 176.117 -0.023 0.000 1.078 138 I CA 1.569 62.811 61.300 -0.096 0.000 1.343 138 I CB -0.562 37.335 38.000 -0.172 0.000 1.046 138 I HN 0.360 nan 8.210 nan 0.000 0.405 139 H N 0.014 119.076 119.070 -0.014 0.000 2.387 139 H HA -0.157 4.401 4.556 0.002 0.000 0.299 139 H C 2.307 177.646 175.328 0.018 0.000 1.099 139 H CA 2.214 58.261 56.048 -0.001 0.000 1.315 139 H CB -0.023 29.732 29.762 -0.012 0.000 1.380 139 H HN 0.410 nan 8.280 nan 0.000 0.513 140 T N -3.158 111.482 114.554 0.142 0.000 3.022 140 T HA 0.140 4.492 4.350 0.002 0.000 0.250 140 T C 1.581 176.334 174.700 0.088 0.000 1.060 140 T CA 0.343 62.501 62.100 0.096 0.000 1.013 140 T CB 0.439 69.353 68.868 0.075 0.000 0.982 140 T HN 0.015 nan 8.240 nan 0.000 0.508 141 K N -0.354 120.131 120.400 0.143 0.000 2.474 141 K HA 0.289 4.610 4.320 0.002 0.000 0.202 141 K C -0.002 176.691 176.600 0.156 0.000 1.248 141 K CA 0.263 56.660 56.287 0.184 0.000 0.946 141 K CB 0.694 33.372 32.500 0.298 0.000 1.102 141 K HN 0.336 nan 8.250 nan 0.000 0.541 142 H N -0.991 118.056 119.070 -0.040 0.000 2.587 142 H HA 0.284 4.841 4.556 0.002 0.000 0.245 142 H C -2.247 173.038 175.328 -0.072 0.000 1.238 142 H CA -2.176 53.842 56.048 -0.050 0.000 0.963 142 H CB 0.438 30.158 29.762 -0.070 0.000 1.904 142 H HN 0.006 nan 8.280 nan 0.000 0.584 143 P HA -0.254 nan 4.420 nan 0.000 0.218 143 P C 1.217 178.498 177.300 -0.031 0.000 1.152 143 P CA 1.634 64.718 63.100 -0.027 0.000 0.857 143 P CB 0.401 32.094 31.700 -0.012 0.000 0.787 144 Q N -0.392 119.402 119.800 -0.009 0.000 2.133 144 Q HA -0.170 4.171 4.340 0.002 0.000 0.208 144 Q C 1.974 177.969 176.000 -0.009 0.000 0.991 144 Q CA 1.437 57.237 55.803 -0.006 0.000 0.867 144 Q CB -1.310 27.431 28.738 0.005 0.000 0.911 144 Q HN 0.334 nan 8.270 nan 0.000 0.417 145 L N -0.851 120.368 121.223 -0.006 0.000 2.478 145 L HA 0.016 4.358 4.340 0.002 0.000 0.223 145 L C 1.661 178.481 176.870 -0.083 0.000 1.140 145 L CA -0.207 54.611 54.840 -0.037 0.000 0.842 145 L CB -0.465 41.562 42.059 -0.053 0.000 0.953 145 L HN 0.113 nan 8.230 nan 0.000 0.452 146 L N 0.986 122.144 121.223 -0.109 0.000 1.956 146 L HA -0.251 4.091 4.340 0.002 0.000 0.216 146 L C 2.789 179.600 176.870 -0.098 0.000 1.073 146 L CA 2.267 57.010 54.840 -0.162 0.000 0.762 146 L CB -0.954 40.990 42.059 -0.193 0.000 0.889 146 L HN 0.346 nan 8.230 nan 0.000 0.433 147 S N -1.038 114.625 115.700 -0.062 0.000 2.520 147 S HA -0.137 4.334 4.470 0.002 0.000 0.249 147 S C 1.723 176.307 174.600 -0.026 0.000 0.983 147 S CA 0.896 59.076 58.200 -0.034 0.000 0.958 147 S CB -0.920 62.267 63.200 -0.023 0.000 0.750 147 S HN 0.591 nan 8.310 nan 0.000 0.527 148 G N 0.471 109.250 108.800 -0.036 0.000 2.921 148 G HA2 0.346 4.308 3.960 0.002 0.000 0.213 148 G HA3 0.346 4.308 3.960 0.002 0.000 0.213 148 G C 0.298 175.188 174.900 -0.018 0.000 1.143 148 G CA -0.493 44.594 45.100 -0.023 0.000 0.764 148 G HN 0.490 nan 8.290 nan 0.000 0.542 149 I N 1.089 121.634 120.570 -0.042 0.000 2.379 149 I HA 0.222 4.393 4.170 0.002 0.000 0.290 149 I C 1.603 177.730 176.117 0.017 0.000 1.063 149 I CA -0.384 60.893 61.300 -0.039 0.000 1.351 149 I CB 1.632 39.581 38.000 -0.085 0.000 1.410 149 I HN 0.013 nan 8.210 nan 0.000 0.505 150 R N 4.803 125.356 120.500 0.089 0.000 2.189 150 R HA 0.155 4.496 4.340 0.002 0.000 0.218 150 R C 0.605 176.955 176.300 0.083 0.000 1.074 150 R CA 0.806 56.982 56.100 0.126 0.000 0.991 150 R CB 0.216 30.698 30.300 0.302 0.000 0.883 150 R HN 0.902 nan 8.270 nan 0.000 0.457 151 G N -0.810 108.015 108.800 0.042 0.000 2.451 151 G HA2 0.389 4.350 3.960 0.002 0.000 0.292 151 G HA3 0.389 4.350 3.960 0.002 0.000 0.292 151 G C -1.621 173.259 174.900 -0.032 0.000 1.427 151 G CA -0.862 44.243 45.100 0.007 0.000 0.792 151 G HN 0.045 nan 8.290 nan 0.000 0.498 152 I N -0.099 120.445 120.570 -0.044 0.000 2.740 152 I HA 0.636 4.807 4.170 0.002 0.000 0.303 152 I C -0.262 175.810 176.117 -0.075 0.000 1.044 152 I CA -0.977 60.285 61.300 -0.063 0.000 1.064 152 I CB 2.529 40.497 38.000 -0.053 0.000 1.249 152 I HN 0.372 nan 8.210 nan 0.000 0.433 153 S N 2.908 118.562 115.700 -0.076 0.000 2.524 153 S HA 0.246 4.717 4.470 0.002 0.000 0.227 153 S C -0.747 173.822 174.600 -0.051 0.000 1.304 153 S CA -0.404 57.763 58.200 -0.055 0.000 1.185 153 S CB 0.454 63.630 63.200 -0.039 0.000 1.104 153 S HN 0.527 nan 8.310 nan 0.000 0.475 154 E N 1.815 121.981 120.200 -0.057 0.000 2.283 154 E HA 0.286 4.637 4.350 0.002 0.000 0.278 154 E C 0.638 177.232 176.600 -0.010 0.000 1.027 154 E CA -0.047 56.320 56.400 -0.056 0.000 0.843 154 E CB 0.839 30.488 29.700 -0.085 0.000 1.062 154 E HN 0.572 nan 8.360 nan 0.000 0.401 155 E N 2.132 122.330 120.200 -0.004 0.000 2.413 155 E HA 0.069 4.420 4.350 0.002 0.000 0.203 155 E C -0.288 176.332 176.600 0.032 0.000 0.957 155 E CA 0.173 56.603 56.400 0.050 0.000 0.950 155 E CB 0.750 30.518 29.700 0.114 0.000 0.957 155 E HN 0.476 nan 8.360 nan 0.000 0.497 156 T N -0.661 113.867 114.554 -0.043 0.000 2.918 156 T HA 0.185 4.536 4.350 0.002 0.000 0.286 156 T C 0.993 175.667 174.700 -0.044 0.000 1.026 156 T CA -0.339 61.722 62.100 -0.066 0.000 1.031 156 T CB 1.721 70.463 68.868 -0.209 0.000 1.046 156 T HN -0.058 nan 8.240 nan 0.000 0.479 157 T N 2.419 116.977 114.554 0.007 0.000 2.607 157 T HA -0.158 4.194 4.350 0.002 0.000 0.267 157 T C 2.072 176.817 174.700 0.075 0.000 1.049 157 T CA 2.195 64.336 62.100 0.069 0.000 1.162 157 T CB -0.786 68.128 68.868 0.077 0.000 0.863 157 T HN 0.707 nan 8.240 nan 0.000 0.424 158 T N 1.050 115.603 114.554 -0.003 0.000 2.653 158 T HA -0.142 4.209 4.350 0.002 0.000 0.268 158 T C 2.145 176.858 174.700 0.023 0.000 1.035 158 T CA 1.665 63.763 62.100 -0.003 0.000 1.154 158 T CB -1.015 67.815 68.868 -0.063 0.000 0.862 158 T HN 0.582 nan 8.240 nan 0.000 0.441 159 G N 0.526 109.260 108.800 -0.109 0.000 2.453 159 G HA2 -0.180 3.782 3.960 0.002 0.000 0.215 159 G HA3 -0.180 3.782 3.960 0.002 0.000 0.215 159 G C 1.701 176.607 174.900 0.009 0.000 1.201 159 G CA 0.891 45.950 45.100 -0.068 0.000 0.784 159 G HN 0.434 nan 8.290 nan 0.000 0.545 160 V N 0.715 120.638 119.914 0.015 0.000 2.453 160 V HA -0.260 3.861 4.120 0.002 0.000 0.252 160 V C 2.396 178.592 176.094 0.170 0.000 1.068 160 V CA 2.508 64.818 62.300 0.017 0.000 1.070 160 V CB -0.687 31.191 31.823 0.091 0.000 0.664 160 V HN 0.688 nan 8.190 nan 0.000 0.461 161 H N 0.928 120.080 119.070 0.135 0.000 2.319 161 H HA -0.228 4.329 4.556 0.002 0.000 0.299 161 H C 2.254 177.669 175.328 0.145 0.000 1.092 161 H CA 2.235 58.394 56.048 0.185 0.000 1.302 161 H CB -0.044 29.789 29.762 0.119 0.000 1.373 161 H HN 0.651 nan 8.280 nan 0.000 0.497 162 N N -0.107 118.776 118.700 0.305 0.000 2.270 162 N HA -0.123 4.618 4.740 0.002 0.000 0.181 162 N C 1.959 177.496 175.510 0.045 0.000 1.016 162 N CA 0.967 54.127 53.050 0.184 0.000 0.870 162 N CB -0.325 38.240 38.487 0.129 0.000 0.979 162 N HN 0.400 nan 8.380 nan 0.000 0.431 163 L N -0.627 120.570 121.223 -0.043 0.000 2.012 163 L HA -0.219 4.122 4.340 0.002 0.000 0.210 163 L C 1.714 178.456 176.870 -0.212 0.000 1.073 163 L CA 1.491 56.211 54.840 -0.201 0.000 0.748 163 L CB -0.482 41.366 42.059 -0.352 0.000 0.891 163 L HN 0.290 nan 8.230 nan 0.000 0.431 164 Y N -0.210 120.044 120.300 -0.077 0.000 2.200 164 Y HA -0.264 4.287 4.550 0.002 0.000 0.290 164 Y C 2.601 178.456 175.900 -0.075 0.000 1.137 164 Y CA 1.331 59.375 58.100 -0.094 0.000 1.163 164 Y CB -0.420 37.972 38.460 -0.113 0.000 0.988 164 Y HN 0.037 nan 8.280 nan 0.000 0.518 165 K N -0.036 120.426 120.400 0.104 0.000 2.044 165 K HA -0.234 4.087 4.320 0.002 0.000 0.210 165 K C 2.041 178.651 176.600 0.018 0.000 1.049 165 K CA 1.986 58.311 56.287 0.063 0.000 0.927 165 K CB -0.271 32.289 32.500 0.099 0.000 0.713 165 K HN 0.246 nan 8.250 nan 0.000 0.443 166 M N -0.538 119.048 119.600 -0.024 0.000 2.065 166 M HA -0.238 4.244 4.480 0.002 0.000 0.259 166 M C 2.288 178.555 176.300 -0.055 0.000 1.069 166 M CA 1.461 56.719 55.300 -0.071 0.000 1.110 166 M CB -0.371 32.129 32.600 -0.166 0.000 1.328 166 M HN 0.208 nan 8.290 nan 0.000 0.405 167 M N 0.369 119.935 119.600 -0.056 0.000 2.108 167 M HA -0.145 4.337 4.480 0.002 0.000 0.261 167 M C 2.438 178.737 176.300 -0.002 0.000 1.066 167 M CA 1.900 57.179 55.300 -0.034 0.000 1.107 167 M CB -1.180 31.398 32.600 -0.036 0.000 1.356 167 M HN 0.382 nan 8.290 nan 0.000 0.406 168 A N 0.681 123.510 122.820 0.015 0.000 2.084 168 A HA -0.169 4.152 4.320 0.002 0.000 0.221 168 A C 1.248 178.837 177.584 0.008 0.000 1.161 168 A CA 1.765 53.812 52.037 0.017 0.000 0.653 168 A CB -0.623 18.389 19.000 0.020 0.000 0.802 168 A HN 0.677 nan 8.150 nan 0.000 0.457 169 N N -1.240 117.461 118.700 0.002 0.000 2.351 169 N HA 0.259 5.001 4.740 0.002 0.000 0.254 169 N C 0.820 176.330 175.510 -0.000 0.000 1.241 169 N CA 0.553 53.604 53.050 0.002 0.000 0.883 169 N CB 0.226 38.715 38.487 0.003 0.000 1.202 169 N HN 0.495 nan 8.380 nan 0.000 0.512 170 G N 1.289 110.088 108.800 -0.002 0.000 2.321 170 G HA2 -0.272 3.689 3.960 0.002 0.000 0.287 170 G HA3 -0.272 3.689 3.960 0.002 0.000 0.287 170 G C 0.815 175.715 174.900 0.001 0.000 1.018 170 G CA 0.373 45.473 45.100 0.001 0.000 0.855 170 G HN 0.321 nan 8.290 nan 0.000 0.507 171 I N -0.539 120.020 120.570 -0.018 0.000 2.494 171 I HA 0.185 4.356 4.170 0.002 0.000 0.250 171 I C 1.944 178.029 176.117 -0.052 0.000 1.112 171 I CA 0.082 61.368 61.300 -0.023 0.000 1.438 171 I CB -0.958 37.013 38.000 -0.050 0.000 1.111 171 I HN 0.314 nan 8.210 nan 0.000 0.431 172 L N 3.397 124.547 121.223 -0.123 0.000 2.628 172 L HA -0.087 4.255 4.340 0.002 0.000 0.274 172 L C 0.961 177.860 176.870 0.049 0.000 1.209 172 L CA 0.594 55.337 54.840 -0.161 0.000 0.930 172 L CB 0.349 42.319 42.059 -0.148 0.000 1.183 172 L HN 0.194 nan 8.230 nan 0.000 0.492 173 K N 4.444 125.033 120.400 0.315 0.000 2.387 173 K HA 0.197 4.518 4.320 0.002 0.000 0.203 173 K C -0.482 176.202 176.600 0.140 0.000 1.030 173 K CA 0.140 56.556 56.287 0.214 0.000 1.099 173 K CB 0.884 33.489 32.500 0.175 0.000 0.863 173 K HN 0.486 nan 8.250 nan 0.000 0.529 174 V N 0.934 120.943 119.914 0.157 0.000 2.851 174 V HA 0.447 4.568 4.120 0.002 0.000 0.307 174 V C -2.980 173.146 176.094 0.053 0.000 1.129 174 V CA -2.380 59.968 62.300 0.080 0.000 0.932 174 V CB 2.557 34.409 31.823 0.047 0.000 1.024 174 V HN -0.104 nan 8.190 nan 0.000 0.426 175 P HA 0.264 nan 4.420 nan 0.000 0.261 175 P C -0.445 176.866 177.300 0.018 0.000 1.183 175 P CA 0.594 63.745 63.100 0.084 0.000 0.761 175 P CB 0.766 32.600 31.700 0.223 0.000 0.785 176 A N 4.647 127.414 122.820 -0.088 0.000 2.354 176 A HA 0.751 5.072 4.320 0.002 0.000 0.321 176 A C -0.446 177.063 177.584 -0.126 0.000 1.125 176 A CA -0.929 51.034 52.037 -0.123 0.000 0.799 176 A CB 1.174 20.059 19.000 -0.190 0.000 1.293 176 A HN 0.493 nan 8.150 nan 0.000 0.452 177 I N 1.753 122.266 120.570 -0.095 0.000 2.406 177 I HA 0.203 4.374 4.170 0.002 0.000 0.290 177 I C -0.478 175.595 176.117 -0.073 0.000 0.999 177 I CA -0.708 60.565 61.300 -0.044 0.000 1.124 177 I CB 1.917 39.899 38.000 -0.029 0.000 1.289 177 I HN 0.720 nan 8.210 nan 0.000 0.441 178 N N 6.571 125.214 118.700 -0.095 0.000 2.555 178 N HA 0.108 4.850 4.740 0.002 0.000 0.244 178 N C 0.460 176.059 175.510 0.147 0.000 1.114 178 N CA -0.037 52.989 53.050 -0.041 0.000 0.963 178 N CB 0.999 39.391 38.487 -0.159 0.000 1.276 178 N HN 0.388 nan 8.380 nan 0.000 0.510 179 V N 3.346 123.323 119.914 0.105 0.000 2.488 179 V HA -0.155 3.966 4.120 0.002 0.000 0.246 179 V C 2.163 178.343 176.094 0.142 0.000 1.046 179 V CA 1.581 63.961 62.300 0.132 0.000 1.053 179 V CB -0.914 30.970 31.823 0.102 0.000 0.679 179 V HN 0.723 nan 8.190 nan 0.000 0.458 180 N N 0.432 119.208 118.700 0.127 0.000 2.205 180 N HA -0.203 4.539 4.740 0.002 0.000 0.186 180 N C 1.117 176.714 175.510 0.144 0.000 1.015 180 N CA 1.438 54.559 53.050 0.119 0.000 0.862 180 N CB -0.082 38.464 38.487 0.098 0.000 0.986 180 N HN 0.356 nan 8.380 nan 0.000 0.429 181 D N 0.087 120.623 120.400 0.226 0.000 2.538 181 D HA 0.118 4.760 4.640 0.002 0.000 0.234 181 D C -0.670 175.712 176.300 0.137 0.000 1.191 181 D CA 0.187 54.326 54.000 0.232 0.000 0.828 181 D CB 0.126 41.205 40.800 0.464 0.000 0.981 181 D HN 0.154 nan 8.370 nan 0.000 0.490 182 S N -0.579 115.192 115.700 0.119 0.000 2.508 182 S HA 0.154 4.626 4.470 0.002 0.000 0.284 182 S C 1.857 176.472 174.600 0.024 0.000 1.192 182 S CA -0.780 57.459 58.200 0.064 0.000 1.070 182 S CB 2.438 65.685 63.200 0.077 0.000 1.004 182 S HN -0.069 nan 8.310 nan 0.000 0.493 183 V N 3.279 123.178 119.914 -0.026 0.000 2.278 183 V HA -0.246 3.875 4.120 0.002 0.000 0.251 183 V C 2.599 178.758 176.094 0.109 0.000 1.062 183 V CA 2.520 64.800 62.300 -0.033 0.000 1.038 183 V CB -1.568 30.065 31.823 -0.317 0.000 0.646 183 V HN 1.049 nan 8.190 nan 0.000 0.447 184 T N -2.557 111.959 114.554 -0.064 0.000 3.051 184 T HA -0.120 4.231 4.350 0.002 0.000 0.269 184 T C 1.713 176.364 174.700 -0.081 0.000 1.127 184 T CA 1.025 62.938 62.100 -0.311 0.000 1.107 184 T CB 0.021 68.619 68.868 -0.449 0.000 0.898 184 T HN 0.289 nan 8.240 nan 0.000 0.517 185 K N 1.282 121.704 120.400 0.038 0.000 2.107 185 K HA 0.256 4.577 4.320 0.002 0.000 0.211 185 K C 2.681 179.338 176.600 0.094 0.000 1.024 185 K CA 0.855 57.175 56.287 0.055 0.000 0.953 185 K CB -0.775 31.762 32.500 0.060 0.000 0.831 185 K HN 0.238 nan 8.250 nan 0.000 0.454 186 S N 1.455 117.200 115.700 0.075 0.000 2.359 186 S HA -0.105 4.367 4.470 0.002 0.000 0.223 186 S C 1.530 176.098 174.600 -0.054 0.000 1.039 186 S CA 1.497 59.711 58.200 0.024 0.000 1.042 186 S CB -0.088 63.123 63.200 0.019 0.000 0.915 186 S HN 0.268 nan 8.310 nan 0.000 0.439 187 K N -0.165 120.198 120.400 -0.062 0.000 2.504 187 K HA 0.036 4.358 4.320 0.002 0.000 0.195 187 K C 0.961 177.135 176.600 -0.710 0.000 1.036 187 K CA 0.670 56.743 56.287 -0.358 0.000 0.984 187 K CB -0.244 32.031 32.500 -0.375 0.000 0.788 187 K HN 0.458 nan 8.250 nan 0.000 0.488 188 F N 0.382 120.183 119.950 -0.249 0.000 2.549 188 F HA 0.058 4.586 4.527 0.003 0.000 0.275 188 F C 2.163 177.886 175.800 -0.130 0.000 0.990 188 F CA 0.001 57.922 58.000 -0.132 0.000 1.274 188 F CB -0.241 38.763 39.000 0.007 0.000 1.064 188 F HN -0.049 nan 8.300 nan 0.000 0.715 189 D N 0.823 121.256 120.400 0.055 0.000 2.087 189 D HA -0.147 4.495 4.640 0.002 0.000 0.201 189 D C 1.458 177.693 176.300 -0.108 0.000 0.980 189 D CA 1.637 55.620 54.000 -0.029 0.000 0.849 189 D CB -0.281 40.550 40.800 0.052 0.000 1.001 189 D HN 0.040 nan 8.370 nan 0.000 0.452 190 N N 0.525 119.215 118.700 -0.016 0.000 2.137 190 N HA -0.147 4.595 4.740 0.002 0.000 0.190 190 N C 1.707 177.143 175.510 -0.122 0.000 1.017 190 N CA 0.778 53.826 53.050 -0.003 0.000 0.859 190 N CB -0.501 37.977 38.487 -0.015 0.000 1.002 190 N HN 0.280 nan 8.380 nan 0.000 0.428 191 L N -0.803 120.265 121.223 -0.258 0.000 2.062 191 L HA 0.047 4.388 4.340 0.002 0.000 0.202 191 L C 1.609 178.314 176.870 -0.275 0.000 1.079 191 L CA 1.385 56.010 54.840 -0.358 0.000 0.755 191 L CB -0.794 40.886 42.059 -0.633 0.000 0.913 191 L HN 0.002 nan 8.230 nan 0.000 0.445 192 Y N 0.228 120.428 120.300 -0.167 0.000 2.352 192 Y HA 0.085 4.637 4.550 0.002 0.000 0.292 192 Y C 2.431 178.207 175.900 -0.206 0.000 1.136 192 Y CA 0.643 58.657 58.100 -0.144 0.000 1.227 192 Y CB -1.474 36.935 38.460 -0.085 0.000 0.991 192 Y HN 0.274 nan 8.280 nan 0.000 0.545 193 G N -1.197 107.430 108.800 -0.289 0.000 2.404 193 G HA2 -0.206 3.755 3.960 0.002 0.000 0.214 193 G HA3 -0.206 3.755 3.960 0.002 0.000 0.214 193 G C 1.815 176.447 174.900 -0.446 0.000 1.189 193 G CA 1.066 45.695 45.100 -0.785 0.000 0.789 193 G HN 0.436 nan 8.290 nan 0.000 0.533 194 C N -0.050 119.114 119.300 -0.227 0.000 2.411 194 C HA 0.037 4.498 4.460 0.002 0.000 0.279 194 C C 2.846 177.868 174.990 0.052 0.000 1.288 194 C CA 0.857 59.933 59.018 0.096 0.000 1.764 194 C CB -0.880 26.919 27.740 0.099 0.000 1.974 194 C HN 0.548 nan 8.230 nan 0.000 0.498 195 R N 0.927 121.434 120.500 0.010 0.000 2.083 195 R HA -0.158 4.183 4.340 0.002 0.000 0.237 195 R C 2.080 178.419 176.300 0.065 0.000 1.137 195 R CA 1.789 57.912 56.100 0.039 0.000 0.951 195 R CB -0.154 30.176 30.300 0.051 0.000 0.851 195 R HN 0.639 nan 8.270 nan 0.000 0.434 196 E N -0.794 119.442 120.200 0.060 0.000 2.140 196 E HA -0.069 4.282 4.350 0.002 0.000 0.191 196 E C 1.882 178.551 176.600 0.115 0.000 0.973 196 E CA 1.130 57.581 56.400 0.086 0.000 0.829 196 E CB 0.193 29.933 29.700 0.067 0.000 0.781 196 E HN 0.387 nan 8.360 nan 0.000 0.466 197 S N 1.043 116.825 115.700 0.137 0.000 2.470 197 S HA -0.056 4.415 4.470 0.002 0.000 0.225 197 S C 2.044 176.721 174.600 0.127 0.000 1.006 197 S CA 0.123 58.422 58.200 0.165 0.000 0.934 197 S CB -0.073 63.307 63.200 0.300 0.000 0.778 197 S HN 0.144 nan 8.310 nan 0.000 0.517 198 L N 2.032 123.327 121.223 0.120 0.000 1.961 198 L HA 0.064 4.405 4.340 0.002 0.000 0.210 198 L C 2.200 179.123 176.870 0.088 0.000 1.072 198 L CA 1.772 56.669 54.840 0.095 0.000 0.749 198 L CB -0.796 41.314 42.059 0.086 0.000 0.889 198 L HN 0.227 nan 8.230 nan 0.000 0.432 199 I N 0.170 120.809 120.570 0.114 0.000 2.315 199 I HA -0.293 3.879 4.170 0.002 0.000 0.251 199 I C 2.221 178.377 176.117 0.064 0.000 1.125 199 I CA 1.405 62.769 61.300 0.106 0.000 1.392 199 I CB -1.565 36.561 38.000 0.210 0.000 1.065 199 I HN 0.417 nan 8.210 nan 0.000 0.424 200 D N 1.068 121.515 120.400 0.079 0.000 2.078 200 D HA -0.123 4.518 4.640 0.002 0.000 0.193 200 D C 2.294 178.619 176.300 0.040 0.000 0.990 200 D CA 1.762 55.798 54.000 0.059 0.000 0.827 200 D CB -0.499 40.346 40.800 0.074 0.000 0.975 200 D HN 0.320 nan 8.370 nan 0.000 0.451 201 G N 0.768 109.594 108.800 0.043 0.000 2.476 201 G HA2 -0.254 3.708 3.960 0.002 0.000 0.218 201 G HA3 -0.254 3.708 3.960 0.002 0.000 0.218 201 G C 1.866 176.780 174.900 0.022 0.000 1.164 201 G CA 0.785 45.902 45.100 0.029 0.000 0.768 201 G HN 0.306 nan 8.290 nan 0.000 0.560 202 I N 0.320 120.906 120.570 0.027 0.000 2.113 202 I HA -0.183 3.988 4.170 0.002 0.000 0.238 202 I C 2.905 179.024 176.117 0.004 0.000 1.070 202 I CA 1.412 62.724 61.300 0.020 0.000 1.332 202 I CB -0.267 37.747 38.000 0.022 0.000 1.044 202 I HN 0.121 nan 8.210 nan 0.000 0.402 203 K N 0.723 121.118 120.400 -0.009 0.000 1.991 203 K HA -0.188 4.133 4.320 0.002 0.000 0.212 203 K C 2.205 178.798 176.600 -0.012 0.000 1.049 203 K CA 1.488 57.759 56.287 -0.026 0.000 0.932 203 K CB -0.446 32.026 32.500 -0.047 0.000 0.717 203 K HN 0.285 nan 8.250 nan 0.000 0.441 204 R N 0.291 120.791 120.500 0.001 0.000 2.200 204 R HA -0.134 4.207 4.340 0.002 0.000 0.234 204 R C 2.224 178.525 176.300 0.002 0.000 1.127 204 R CA 1.167 57.270 56.100 0.005 0.000 0.989 204 R CB -0.171 30.138 30.300 0.016 0.000 0.869 204 R HN 0.251 nan 8.270 nan 0.000 0.459 205 A N -0.155 122.666 122.820 0.001 0.000 1.859 205 A HA -0.087 4.234 4.320 0.002 0.000 0.212 205 A C 2.136 179.721 177.584 0.001 0.000 1.238 205 A CA 1.523 53.560 52.037 -0.001 0.000 0.613 205 A CB -0.491 18.510 19.000 0.002 0.000 0.904 205 A HN 0.406 nan 8.150 nan 0.000 0.457 206 T N -4.800 109.757 114.554 0.004 0.000 3.037 206 T HA 0.181 4.533 4.350 0.002 0.000 0.252 206 T C 0.347 175.043 174.700 -0.006 0.000 1.073 206 T CA 1.050 63.153 62.100 0.005 0.000 1.091 206 T CB -0.133 68.744 68.868 0.015 0.000 0.935 206 T HN 0.366 nan 8.240 nan 0.000 0.488 207 D N 0.107 120.498 120.400 -0.015 0.000 2.870 207 D HA -0.126 4.515 4.640 0.002 0.000 0.228 207 D C -0.245 176.033 176.300 -0.036 0.000 1.147 207 D CA 0.617 54.601 54.000 -0.028 0.000 0.757 207 D CB -1.560 39.228 40.800 -0.020 0.000 1.091 207 D HN 0.507 nan 8.370 nan 0.000 0.429 208 V N 0.403 120.296 119.914 -0.036 0.000 2.834 208 V HA 0.413 4.534 4.120 0.002 0.000 0.301 208 V C 0.468 176.520 176.094 -0.070 0.000 1.066 208 V CA -0.496 61.782 62.300 -0.038 0.000 1.052 208 V CB 1.574 33.386 31.823 -0.018 0.000 1.021 208 V HN 0.287 nan 8.190 nan 0.000 0.480 209 M N 5.870 125.433 119.600 -0.062 0.000 2.120 209 M HA 0.312 4.793 4.480 0.002 0.000 0.354 209 M C 0.297 176.553 176.300 -0.073 0.000 1.287 209 M CA -0.334 54.915 55.300 -0.085 0.000 1.103 209 M CB 0.911 33.478 32.600 -0.056 0.000 1.623 209 M HN 0.615 nan 8.290 nan 0.000 0.471 210 I N 3.335 123.838 120.570 -0.111 0.000 2.333 210 I HA 0.039 4.211 4.170 0.002 0.000 0.246 210 I C 1.381 177.507 176.117 0.014 0.000 1.106 210 I CA 0.541 61.815 61.300 -0.042 0.000 1.411 210 I CB -1.864 36.118 38.000 -0.030 0.000 1.082 210 I HN 0.811 nan 8.210 nan 0.000 0.420 211 A N 0.873 123.704 122.820 0.020 0.000 2.584 211 A HA 0.312 4.633 4.320 0.002 0.000 0.239 211 A C 1.611 179.210 177.584 0.025 0.000 1.043 211 A CA 0.951 53.017 52.037 0.048 0.000 0.756 211 A CB -0.606 18.422 19.000 0.047 0.000 0.963 211 A HN 0.850 nan 8.150 nan 0.000 0.511 212 G N 1.587 110.404 108.800 0.029 0.000 2.184 212 G HA2 -0.263 3.698 3.960 0.002 0.000 0.264 212 G HA3 -0.263 3.698 3.960 0.002 0.000 0.264 212 G C 0.297 175.202 174.900 0.007 0.000 0.975 212 G CA 1.041 46.151 45.100 0.016 0.000 0.642 212 G HN 0.892 nan 8.290 nan 0.000 0.536 213 K N -0.145 120.259 120.400 0.006 0.000 2.123 213 K HA 0.594 4.915 4.320 0.002 0.000 0.259 213 K C 0.190 176.777 176.600 -0.022 0.000 0.960 213 K CA -0.747 55.534 56.287 -0.010 0.000 0.872 213 K CB 2.197 34.688 32.500 -0.014 0.000 1.079 213 K HN 0.000 nan 8.250 nan 0.000 0.440 214 V N 2.908 122.794 119.914 -0.047 0.000 2.339 214 V HA 0.254 4.375 4.120 0.002 0.000 0.261 214 V C -0.039 175.964 176.094 -0.150 0.000 1.058 214 V CA -0.685 61.570 62.300 -0.075 0.000 0.897 214 V CB 0.481 32.259 31.823 -0.075 0.000 1.052 214 V HN 0.805 nan 8.190 nan 0.000 0.480 215 A N 5.306 128.049 122.820 -0.128 0.000 2.301 215 A HA 0.780 5.101 4.320 0.002 0.000 0.312 215 A C -0.419 177.024 177.584 -0.236 0.000 1.182 215 A CA -0.455 51.469 52.037 -0.188 0.000 0.826 215 A CB 1.142 20.091 19.000 -0.085 0.000 1.134 215 A HN 0.606 nan 8.150 nan 0.000 0.501 216 V N 3.264 122.946 119.914 -0.386 0.000 2.384 216 V HA 0.399 4.520 4.120 0.002 0.000 0.287 216 V C -0.392 175.605 176.094 -0.162 0.000 1.020 216 V CA -0.451 61.662 62.300 -0.312 0.000 0.850 216 V CB 1.419 32.956 31.823 -0.476 0.000 0.987 216 V HN 0.610 nan 8.190 nan 0.000 0.436 217 V N 4.352 124.204 119.914 -0.103 0.000 2.378 217 V HA 0.658 4.780 4.120 0.002 0.000 0.288 217 V C 0.474 176.550 176.094 -0.030 0.000 1.016 217 V CA -0.604 61.664 62.300 -0.054 0.000 0.840 217 V CB 1.657 33.441 31.823 -0.065 0.000 0.994 217 V HN 0.958 nan 8.190 nan 0.000 0.431 218 A N 4.179 126.996 122.820 -0.004 0.000 2.302 218 A HA 0.788 5.110 4.320 0.002 0.000 0.295 218 A C 0.707 178.300 177.584 0.016 0.000 1.235 218 A CA 0.417 52.453 52.037 -0.002 0.000 0.876 218 A CB -0.064 18.934 19.000 -0.005 0.000 1.133 218 A HN 2.032 nan 8.150 nan 0.000 0.533 219 G N 0.604 109.422 108.800 0.030 0.000 2.907 219 G HA2 -0.051 3.910 3.960 0.002 0.000 0.686 219 G HA3 -0.051 3.910 3.960 0.002 0.000 0.686 219 G C -0.666 174.299 174.900 0.109 0.000 1.115 219 G CA -0.215 44.918 45.100 0.056 0.000 0.760 219 G HN 1.421 nan 8.290 nan 0.000 0.620 220 Y N 2.785 123.053 120.300 -0.054 0.000 2.736 220 Y HA 0.511 5.063 4.550 0.003 0.000 0.293 220 Y C 1.394 177.264 175.900 -0.051 0.000 1.062 220 Y CA 0.174 58.231 58.100 -0.071 0.000 1.247 220 Y CB 0.038 38.455 38.460 -0.071 0.000 1.200 220 Y HN 0.928 nan 8.280 nan 0.000 0.552 221 G N -0.039 108.690 108.800 -0.120 0.000 2.489 221 G HA2 -0.032 3.929 3.960 0.002 0.000 0.271 221 G HA3 -0.032 3.929 3.960 0.002 0.000 0.271 221 G C 0.708 175.459 174.900 -0.249 0.000 1.427 221 G CA 0.052 45.069 45.100 -0.139 0.000 1.057 221 G HN 0.275 nan 8.290 nan 0.000 0.532 222 D N -1.162 119.127 120.400 -0.184 0.000 2.144 222 D HA -0.123 4.518 4.640 0.002 0.000 0.199 222 D C 2.662 178.843 176.300 -0.199 0.000 0.984 222 D CA 0.794 54.661 54.000 -0.220 0.000 0.834 222 D CB -0.069 40.626 40.800 -0.176 0.000 0.955 222 D HN 0.055 nan 8.370 nan 0.000 0.465 223 V N 1.021 120.862 119.914 -0.123 0.000 2.453 223 V HA -0.101 4.021 4.120 0.002 0.000 0.247 223 V C 2.554 178.590 176.094 -0.098 0.000 1.048 223 V CA 1.881 64.138 62.300 -0.071 0.000 1.049 223 V CB -0.672 31.145 31.823 -0.009 0.000 0.672 223 V HN 0.215 nan 8.190 nan 0.000 0.457 224 G N -0.345 108.375 108.800 -0.134 0.000 2.402 224 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 224 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 224 G C 1.669 176.419 174.900 -0.250 0.000 1.162 224 G CA 0.725 45.746 45.100 -0.132 0.000 0.777 224 G HN 0.450 nan 8.290 nan 0.000 0.539 225 K N 0.066 120.180 120.400 -0.476 0.000 2.057 225 K HA -0.011 4.311 4.320 0.002 0.000 0.207 225 K C 2.734 179.203 176.600 -0.219 0.000 1.049 225 K CA 1.023 56.983 56.287 -0.545 0.000 0.931 225 K CB -0.363 31.777 32.500 -0.599 0.000 0.714 225 K HN 0.261 nan 8.250 nan 0.000 0.440 226 G N 0.554 109.246 108.800 -0.179 0.000 2.408 226 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 226 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 226 G C 1.586 176.466 174.900 -0.032 0.000 1.150 226 G CA 0.814 45.858 45.100 -0.093 0.000 0.776 226 G HN 0.304 nan 8.290 nan 0.000 0.542 227 C N 0.785 120.064 119.300 -0.036 0.000 2.462 227 C HA 0.205 4.666 4.460 0.002 0.000 0.278 227 C C 3.536 178.530 174.990 0.007 0.000 1.253 227 C CA 0.913 59.932 59.018 0.001 0.000 1.713 227 C CB -0.939 26.800 27.740 -0.003 0.000 2.049 227 C HN 0.569 nan 8.230 nan 0.000 0.477 228 A N -0.101 122.698 122.820 -0.036 0.000 1.873 228 A HA -0.336 3.985 4.320 0.002 0.000 0.218 228 A C 2.125 179.765 177.584 0.093 0.000 1.193 228 A CA 2.313 54.315 52.037 -0.058 0.000 0.629 228 A CB -1.031 17.797 19.000 -0.286 0.000 0.826 228 A HN 0.745 nan 8.150 nan 0.000 0.447 229 Q N -0.787 119.088 119.800 0.124 0.000 2.077 229 Q HA -0.208 4.134 4.340 0.002 0.000 0.206 229 Q C 2.258 178.302 176.000 0.074 0.000 0.989 229 Q CA 1.906 57.802 55.803 0.154 0.000 0.853 229 Q CB -0.389 28.409 28.738 0.100 0.000 0.907 229 Q HN 0.659 nan 8.270 nan 0.000 0.418 230 A N 0.654 123.504 122.820 0.049 0.000 1.841 230 A HA -0.224 4.097 4.320 0.002 0.000 0.216 230 A C 2.052 179.689 177.584 0.089 0.000 1.199 230 A CA 1.734 53.791 52.037 0.034 0.000 0.621 230 A CB -1.043 18.009 19.000 0.087 0.000 0.835 230 A HN 0.437 nan 8.150 nan 0.000 0.445 231 L N -0.871 120.440 121.223 0.146 0.000 1.990 231 L HA -0.242 4.099 4.340 0.002 0.000 0.213 231 L C 2.830 179.799 176.870 0.164 0.000 1.072 231 L CA 1.920 56.872 54.840 0.186 0.000 0.755 231 L CB -0.642 41.484 42.059 0.111 0.000 0.889 231 L HN 0.443 nan 8.230 nan 0.000 0.432 232 R N 0.800 121.386 120.500 0.143 0.000 2.117 232 R HA -0.181 4.161 4.340 0.002 0.000 0.243 232 R C 2.024 178.360 176.300 0.060 0.000 1.143 232 R CA 1.850 58.032 56.100 0.137 0.000 0.968 232 R CB -0.739 29.699 30.300 0.230 0.000 0.863 232 R HN 0.466 nan 8.270 nan 0.000 0.444 233 G N -1.105 107.690 108.800 -0.009 0.000 2.598 233 G HA2 -0.156 3.805 3.960 0.002 0.000 0.215 233 G HA3 -0.156 3.805 3.960 0.002 0.000 0.215 233 G C 0.804 175.598 174.900 -0.177 0.000 1.131 233 G CA -0.045 44.976 45.100 -0.131 0.000 0.785 233 G HN 0.269 nan 8.290 nan 0.000 0.539 234 F N 0.084 120.050 119.950 0.026 0.000 2.695 234 F HA 0.361 4.889 4.527 0.002 0.000 0.303 234 F C 1.831 177.639 175.800 0.013 0.000 1.091 234 F CA -0.190 57.821 58.000 0.018 0.000 1.300 234 F CB 0.760 39.770 39.000 0.018 0.000 1.071 234 F HN 0.213 nan 8.300 nan 0.000 0.578 235 G N 0.229 109.129 108.800 0.168 0.000 2.138 235 G HA2 0.014 3.976 3.960 0.002 0.000 0.193 235 G HA3 0.014 3.976 3.960 0.002 0.000 0.193 235 G C 0.137 175.087 174.900 0.084 0.000 0.998 235 G CA -0.185 44.977 45.100 0.103 0.000 0.668 235 G HN 0.578 nan 8.290 nan 0.000 0.516 236 A N -0.171 122.709 122.820 0.099 0.000 2.303 236 A HA 0.847 5.169 4.320 0.002 0.000 0.317 236 A C 0.468 178.087 177.584 0.059 0.000 1.149 236 A CA -0.171 51.906 52.037 0.066 0.000 0.822 236 A CB 0.678 19.719 19.000 0.069 0.000 1.131 236 A HN 0.731 nan 8.150 nan 0.000 0.493 237 R N 2.104 122.623 120.500 0.032 0.000 2.220 237 R HA 0.446 4.787 4.340 0.002 0.000 0.340 237 R C -1.275 175.045 176.300 0.034 0.000 1.076 237 R CA -0.173 55.947 56.100 0.034 0.000 0.920 237 R CB 0.158 30.464 30.300 0.010 0.000 1.062 237 R HN 0.461 nan 8.270 nan 0.000 0.469 238 V N 7.126 127.100 119.914 0.100 0.000 2.432 238 V HA 0.297 4.419 4.120 0.002 0.000 0.275 238 V C 0.478 176.615 176.094 0.071 0.000 1.043 238 V CA -0.404 61.943 62.300 0.079 0.000 0.925 238 V CB 1.171 33.075 31.823 0.135 0.000 0.985 238 V HN 0.705 nan 8.190 nan 0.000 0.466 239 I N 5.525 126.074 120.570 -0.035 0.000 2.441 239 I HA 0.519 4.690 4.170 0.002 0.000 0.295 239 I C -0.532 175.527 176.117 -0.097 0.000 0.994 239 I CA -0.515 60.758 61.300 -0.045 0.000 1.144 239 I CB 2.074 40.037 38.000 -0.063 0.000 1.314 239 I HN 0.463 nan 8.210 nan 0.000 0.445 240 I N 4.046 124.550 120.570 -0.110 0.000 2.603 240 I HA 0.380 4.551 4.170 0.002 0.000 0.300 240 I C -0.013 176.049 176.117 -0.092 0.000 1.017 240 I CA -0.163 61.055 61.300 -0.136 0.000 1.098 240 I CB 2.385 40.227 38.000 -0.263 0.000 1.279 240 I HN 0.568 nan 8.210 nan 0.000 0.437 241 T N 2.277 116.793 114.554 -0.063 0.000 2.841 241 T HA 0.696 5.047 4.350 0.002 0.000 0.283 241 T C -0.686 174.000 174.700 -0.023 0.000 1.000 241 T CA -0.606 61.467 62.100 -0.045 0.000 0.977 241 T CB 1.903 70.745 68.868 -0.044 0.000 0.979 241 T HN 0.493 nan 8.240 nan 0.000 0.446 242 E N 1.471 121.661 120.200 -0.018 0.000 2.430 242 E HA 0.395 4.746 4.350 0.002 0.000 0.279 242 E C 0.265 176.868 176.600 0.006 0.000 1.003 242 E CA -0.592 55.811 56.400 0.005 0.000 0.801 242 E CB 2.166 31.873 29.700 0.012 0.000 1.313 242 E HN 0.819 nan 8.360 nan 0.000 0.459 243 I N -2.747 117.833 120.570 0.017 0.000 4.139 243 I HA 0.353 4.524 4.170 0.002 0.000 0.320 243 I C 0.597 176.725 176.117 0.018 0.000 1.290 243 I CA -0.112 61.197 61.300 0.016 0.000 1.253 243 I CB 0.610 38.623 38.000 0.021 0.000 1.122 243 I HN 0.065 nan 8.210 nan 0.000 0.421 244 D N 3.369 123.784 120.400 0.026 0.000 2.280 244 D HA 0.242 4.883 4.640 0.002 0.000 0.243 244 D C -1.565 174.748 176.300 0.021 0.000 1.129 244 D CA -2.368 51.648 54.000 0.026 0.000 0.848 244 D CB 2.029 42.851 40.800 0.037 0.000 1.107 244 D HN -0.016 nan 8.370 nan 0.000 0.471 245 P HA -0.075 nan 4.420 nan 0.000 0.218 245 P C 1.773 179.081 177.300 0.012 0.000 1.149 245 P CA 0.729 63.834 63.100 0.008 0.000 0.817 245 P CB 0.583 32.286 31.700 0.004 0.000 0.785 246 I N -0.166 120.416 120.570 0.020 0.000 2.286 246 I HA -0.155 4.017 4.170 0.002 0.000 0.245 246 I C 2.302 178.450 176.117 0.052 0.000 1.104 246 I CA 1.115 62.431 61.300 0.027 0.000 1.397 246 I CB -0.697 37.316 38.000 0.022 0.000 1.072 246 I HN -0.045 nan 8.210 nan 0.000 0.417 247 N N 0.994 119.736 118.700 0.071 0.000 2.331 247 N HA -0.054 4.688 4.740 0.002 0.000 0.180 247 N C 1.838 177.416 175.510 0.113 0.000 1.019 247 N CA 1.251 54.389 53.050 0.147 0.000 0.881 247 N CB 0.140 38.714 38.487 0.144 0.000 0.972 247 N HN 0.320 nan 8.380 nan 0.000 0.435 248 A N 0.704 123.538 122.820 0.024 0.000 1.930 248 A HA -0.022 4.299 4.320 0.002 0.000 0.215 248 A C 2.134 179.680 177.584 -0.065 0.000 1.176 248 A CA 0.539 52.546 52.037 -0.050 0.000 0.632 248 A CB -0.355 18.627 19.000 -0.031 0.000 0.819 248 A HN 0.152 nan 8.150 nan 0.000 0.445 249 L N 0.191 121.403 121.223 -0.018 0.000 2.056 249 L HA -0.156 4.185 4.340 0.002 0.000 0.207 249 L C 2.519 179.385 176.870 -0.007 0.000 1.078 249 L CA 2.031 56.862 54.840 -0.014 0.000 0.749 249 L CB -0.779 41.281 42.059 0.002 0.000 0.901 249 L HN 0.500 nan 8.230 nan 0.000 0.433 250 Q N -0.672 119.150 119.800 0.036 0.000 2.061 250 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 250 Q C 2.229 178.259 176.000 0.050 0.000 0.984 250 Q CA 1.784 57.649 55.803 0.103 0.000 0.846 250 Q CB -0.516 28.370 28.738 0.247 0.000 0.902 250 Q HN 0.646 nan 8.270 nan 0.000 0.421 251 A N 1.557 124.241 122.820 -0.227 0.000 1.865 251 A HA -0.161 4.161 4.320 0.002 0.000 0.217 251 A C 2.422 179.959 177.584 -0.077 0.000 1.191 251 A CA 1.834 53.593 52.037 -0.464 0.000 0.623 251 A CB -1.040 17.386 19.000 -0.957 0.000 0.826 251 A HN 0.415 nan 8.150 nan 0.000 0.444 252 A N -1.059 121.705 122.820 -0.092 0.000 1.917 252 A HA -0.180 4.142 4.320 0.002 0.000 0.219 252 A C 2.078 179.637 177.584 -0.041 0.000 1.182 252 A CA 2.160 54.167 52.037 -0.050 0.000 0.633 252 A CB -0.514 18.459 19.000 -0.046 0.000 0.819 252 A HN 0.434 nan 8.150 nan 0.000 0.448 253 M N -0.228 119.357 119.600 -0.026 0.000 2.549 253 M HA -0.016 4.465 4.480 0.002 0.000 0.260 253 M C 0.922 177.204 176.300 -0.030 0.000 1.076 253 M CA 0.869 56.157 55.300 -0.018 0.000 1.090 253 M CB -0.925 31.677 32.600 0.004 0.000 1.418 253 M HN 0.350 nan 8.290 nan 0.000 0.486 254 E N -0.639 119.540 120.200 -0.035 0.000 2.481 254 E HA 0.274 4.625 4.350 0.002 0.000 0.198 254 E C 1.272 177.676 176.600 -0.327 0.000 1.027 254 E CA 0.451 56.788 56.400 -0.106 0.000 0.900 254 E CB 0.301 30.034 29.700 0.055 0.000 0.993 254 E HN 0.564 nan 8.360 nan 0.000 0.482 255 G N 1.097 109.758 108.800 -0.232 0.000 2.157 255 G HA2 -0.276 3.686 3.960 0.002 0.000 0.248 255 G HA3 -0.276 3.686 3.960 0.002 0.000 0.248 255 G C -0.212 174.530 174.900 -0.262 0.000 0.979 255 G CA -0.061 44.888 45.100 -0.252 0.000 0.650 255 G HN 0.178 nan 8.290 nan 0.000 0.529 256 Y N 0.735 120.981 120.300 -0.090 0.000 2.310 256 Y HA 0.558 5.110 4.550 0.002 0.000 0.326 256 Y C 0.765 176.598 175.900 -0.113 0.000 1.151 256 Y CA -0.943 57.093 58.100 -0.107 0.000 1.195 256 Y CB 0.968 39.329 38.460 -0.165 0.000 1.210 256 Y HN 0.237 nan 8.280 nan 0.000 0.483 257 E N 2.162 122.411 120.200 0.083 0.000 2.259 257 E HA 0.416 4.767 4.350 0.002 0.000 0.281 257 E C -1.529 175.060 176.600 -0.017 0.000 1.037 257 E CA -0.405 56.003 56.400 0.012 0.000 0.854 257 E CB 0.748 30.450 29.700 0.004 0.000 1.051 257 E HN 0.454 nan 8.360 nan 0.000 0.409 258 V N 5.248 125.139 119.914 -0.038 0.000 2.384 258 V HA 0.379 4.500 4.120 0.002 0.000 0.287 258 V C 0.006 176.075 176.094 -0.041 0.000 1.020 258 V CA -0.332 61.932 62.300 -0.060 0.000 0.850 258 V CB 1.286 33.062 31.823 -0.078 0.000 0.987 258 V HN 0.875 nan 8.190 nan 0.000 0.436 259 T N 1.076 115.606 114.554 -0.040 0.000 2.618 259 T HA 0.537 4.888 4.350 0.002 0.000 0.286 259 T C -0.073 174.609 174.700 -0.031 0.000 1.027 259 T CA -0.616 61.467 62.100 -0.029 0.000 1.063 259 T CB 1.742 70.597 68.868 -0.022 0.000 1.440 259 T HN 0.666 nan 8.240 nan 0.000 0.505 260 T N -0.996 113.544 114.554 -0.024 0.000 2.907 260 T HA 0.452 4.803 4.350 0.002 0.000 0.284 260 T C 1.145 175.815 174.700 -0.050 0.000 1.004 260 T CA -0.743 61.340 62.100 -0.028 0.000 1.063 260 T CB 1.133 69.996 68.868 -0.010 0.000 0.992 260 T HN 0.549 nan 8.240 nan 0.000 0.483 261 M N 1.171 120.709 119.600 -0.103 0.000 2.279 261 M HA -0.025 4.456 4.480 0.002 0.000 0.264 261 M C 1.217 177.393 176.300 -0.206 0.000 1.062 261 M CA 1.640 56.801 55.300 -0.231 0.000 1.099 261 M CB -0.962 31.346 32.600 -0.485 0.000 1.394 261 M HN 0.701 nan 8.290 nan 0.000 0.426 262 D N 0.164 120.544 120.400 -0.033 0.000 2.265 262 D HA -0.141 4.500 4.640 0.002 0.000 0.208 262 D C 1.836 178.168 176.300 0.052 0.000 0.977 262 D CA 1.022 55.081 54.000 0.098 0.000 0.871 262 D CB 0.028 40.879 40.800 0.085 0.000 0.925 262 D HN 0.480 nan 8.370 nan 0.000 0.485 263 E N -0.378 119.832 120.200 0.016 0.000 2.206 263 E HA 0.173 4.524 4.350 0.002 0.000 0.195 263 E C 2.022 178.639 176.600 0.028 0.000 0.935 263 E CA 0.457 56.870 56.400 0.021 0.000 0.875 263 E CB -0.280 29.425 29.700 0.009 0.000 0.841 263 E HN 0.134 nan 8.360 nan 0.000 0.477 264 A N 1.648 124.478 122.820 0.017 0.000 1.969 264 A HA -0.176 4.145 4.320 0.002 0.000 0.218 264 A C 2.538 180.215 177.584 0.155 0.000 1.169 264 A CA 1.557 53.619 52.037 0.042 0.000 0.635 264 A CB -1.170 17.835 19.000 0.008 0.000 0.810 264 A HN 0.484 nan 8.150 nan 0.000 0.445 265 C N -0.145 119.251 119.300 0.159 0.000 2.403 265 C HA -0.094 4.368 4.460 0.002 0.000 0.282 265 C C 2.105 177.234 174.990 0.232 0.000 1.297 265 C CA 1.140 60.283 59.018 0.208 0.000 1.785 265 C CB -1.339 26.368 27.740 -0.054 0.000 1.963 265 C HN 0.599 nan 8.230 nan 0.000 0.507 266 K N 0.812 121.301 120.400 0.148 0.000 2.426 266 K HA 0.072 4.394 4.320 0.002 0.000 0.193 266 K C 1.789 178.463 176.600 0.123 0.000 1.028 266 K CA 0.925 57.288 56.287 0.127 0.000 1.047 266 K CB 0.031 32.580 32.500 0.082 0.000 0.821 266 K HN 0.712 nan 8.250 nan 0.000 0.513 267 E N 1.007 121.276 120.200 0.114 0.000 2.391 267 E HA 0.053 4.404 4.350 0.002 0.000 0.206 267 E C 0.632 177.236 176.600 0.006 0.000 0.851 267 E CA -0.163 56.269 56.400 0.054 0.000 1.059 267 E CB 0.498 30.208 29.700 0.016 0.000 1.065 267 E HN 0.238 nan 8.360 nan 0.000 0.512 268 G N 0.760 109.528 108.800 -0.055 0.000 2.484 268 G HA2 -0.063 3.898 3.960 0.002 0.000 0.235 268 G HA3 -0.063 3.898 3.960 0.002 0.000 0.235 268 G C 0.286 175.057 174.900 -0.215 0.000 1.282 268 G CA -0.243 44.605 45.100 -0.419 0.000 0.857 268 G HN 0.177 nan 8.290 nan 0.000 0.571 269 N N 0.024 118.578 118.700 -0.243 0.000 2.397 269 N HA 0.137 4.879 4.740 0.002 0.000 0.190 269 N C 0.138 175.624 175.510 -0.041 0.000 1.099 269 N CA 0.327 53.347 53.050 -0.051 0.000 0.876 269 N CB 0.892 39.355 38.487 -0.040 0.000 1.143 269 N HN 0.413 nan 8.380 nan 0.000 0.468 270 I N 0.831 121.265 120.570 -0.226 0.000 2.512 270 I HA 0.292 4.463 4.170 0.002 0.000 0.287 270 I C -1.453 174.478 176.117 -0.311 0.000 1.069 270 I CA -0.562 60.670 61.300 -0.113 0.000 1.056 270 I CB 1.758 39.720 38.000 -0.063 0.000 1.229 270 I HN -0.252 nan 8.210 nan 0.000 0.429 271 F N 6.119 126.070 119.950 0.002 0.000 2.426 271 F HA 0.580 5.109 4.527 0.002 0.000 0.348 271 F C -0.185 175.608 175.800 -0.011 0.000 1.124 271 F CA -0.859 57.126 58.000 -0.024 0.000 1.008 271 F CB 1.725 40.692 39.000 -0.055 0.000 1.139 271 F HN -0.048 nan 8.300 nan 0.000 0.452 272 V N 1.807 121.783 119.914 0.103 0.000 2.444 272 V HA 0.451 4.572 4.120 0.002 0.000 0.294 272 V C -0.318 175.810 176.094 0.056 0.000 1.022 272 V CA -0.982 61.360 62.300 0.070 0.000 0.850 272 V CB 1.795 33.638 31.823 0.034 0.000 0.992 272 V HN 0.775 nan 8.190 nan 0.000 0.426 273 T N -0.408 114.180 114.554 0.057 0.000 2.781 273 T HA 0.313 4.664 4.350 0.002 0.000 0.305 273 T C 0.734 175.457 174.700 0.038 0.000 1.001 273 T CA 0.094 62.219 62.100 0.041 0.000 0.950 273 T CB 0.924 69.815 68.868 0.039 0.000 0.955 273 T HN 0.846 nan 8.240 nan 0.000 0.471 274 T N 0.046 114.617 114.554 0.028 0.000 3.145 274 T HA 0.217 4.568 4.350 0.002 0.000 0.255 274 T C 0.702 175.419 174.700 0.028 0.000 1.039 274 T CA -0.342 61.773 62.100 0.025 0.000 0.928 274 T CB -0.264 68.608 68.868 0.006 0.000 1.029 274 T HN 0.549 nan 8.240 nan 0.000 0.554 275 T N 0.901 115.474 114.554 0.032 0.000 2.788 275 T HA 0.549 4.900 4.350 0.002 0.000 0.280 275 T C 1.212 175.939 174.700 0.045 0.000 0.984 275 T CA -0.110 62.011 62.100 0.035 0.000 0.972 275 T CB 1.020 69.906 68.868 0.029 0.000 1.039 275 T HN 0.353 nan 8.240 nan 0.000 0.530 276 G N -0.725 108.100 108.800 0.042 0.000 3.969 276 G HA2 0.355 4.316 3.960 0.002 0.000 0.291 276 G HA3 0.355 4.316 3.960 0.002 0.000 0.291 276 G C 0.033 174.950 174.900 0.028 0.000 1.016 276 G CA -0.153 44.975 45.100 0.046 0.000 0.819 276 G HN 0.782 nan 8.290 nan 0.000 0.493 277 C N 1.030 120.347 119.300 0.030 0.000 2.470 277 C HA 0.797 5.259 4.460 0.002 0.000 0.341 277 C C 0.840 175.847 174.990 0.027 0.000 1.190 277 C CA -0.576 58.454 59.018 0.021 0.000 1.904 277 C CB 1.059 28.812 27.740 0.021 0.000 2.354 277 C HN 0.414 nan 8.230 nan 0.000 0.509 278 V N 1.975 121.901 119.914 0.021 0.000 3.036 278 V HA 0.507 4.628 4.120 0.002 0.000 0.308 278 V C -0.109 175.996 176.094 0.017 0.000 1.070 278 V CA -0.222 62.090 62.300 0.021 0.000 1.056 278 V CB 0.879 32.710 31.823 0.014 0.000 1.084 278 V HN 0.966 nan 8.190 nan 0.000 0.471 279 D N 0.153 120.563 120.400 0.017 0.000 2.699 279 D HA -0.169 4.472 4.640 0.002 0.000 0.239 279 D C 0.617 176.925 176.300 0.013 0.000 1.136 279 D CA 0.754 54.760 54.000 0.009 0.000 0.668 279 D CB -0.767 40.036 40.800 0.005 0.000 1.060 279 D HN 0.509 nan 8.370 nan 0.000 0.429 280 I N -0.492 120.080 120.570 0.002 0.000 2.429 280 I HA 0.043 4.214 4.170 0.002 0.000 0.247 280 I C 1.501 177.582 176.117 -0.059 0.000 1.099 280 I CA 0.821 62.109 61.300 -0.019 0.000 1.422 280 I CB -0.046 37.941 38.000 -0.021 0.000 1.112 280 I HN 0.130 nan 8.210 nan 0.000 0.430 281 I N 2.772 123.285 120.570 -0.095 0.000 2.390 281 I HA 0.226 4.397 4.170 0.002 0.000 0.283 281 I C -0.688 175.274 176.117 -0.259 0.000 1.016 281 I CA -0.419 60.748 61.300 -0.223 0.000 1.151 281 I CB 1.520 39.248 38.000 -0.453 0.000 1.293 281 I HN -0.099 nan 8.210 nan 0.000 0.458 282 L N 4.101 125.213 121.223 -0.185 0.000 2.492 282 L HA 0.555 4.896 4.340 0.002 0.000 0.263 282 L C 1.702 178.128 176.870 -0.739 0.000 1.062 282 L CA -0.107 54.481 54.840 -0.421 0.000 0.817 282 L CB 0.550 42.347 42.059 -0.436 0.000 1.441 282 L HN 0.552 nan 8.230 nan 0.000 0.493 283 G N -0.408 107.783 108.800 -1.016 0.000 2.471 283 G HA2 -0.190 3.772 3.960 0.002 0.000 0.219 283 G HA3 -0.190 3.772 3.960 0.002 0.000 0.219 283 G C 1.470 175.740 174.900 -1.050 0.000 1.125 283 G CA 0.748 44.614 45.100 -2.056 0.000 0.775 283 G HN 0.712 nan 8.290 nan 0.000 0.548 284 R N -0.539 119.518 120.500 -0.738 0.000 2.148 284 R HA -0.000 4.341 4.340 0.002 0.000 0.227 284 R C 1.889 177.905 176.300 -0.473 0.000 1.103 284 R CA 1.711 57.506 56.100 -0.508 0.000 0.983 284 R CB -0.636 29.360 30.300 -0.506 0.000 0.874 284 R HN 0.521 nan 8.270 nan 0.000 0.451 285 H N -1.149 117.661 119.070 -0.433 0.000 2.418 285 H HA 0.118 4.676 4.556 0.003 0.000 0.300 285 H C 1.386 176.447 175.328 -0.444 0.000 1.041 285 H CA 0.869 56.654 56.048 -0.438 0.000 1.364 285 H CB -0.018 29.398 29.762 -0.577 0.000 1.439 285 H HN 0.034 nan 8.280 nan 0.000 0.540 286 F N 1.797 121.503 119.950 -0.407 0.000 2.120 286 F HA -0.173 4.355 4.527 0.002 0.000 0.300 286 F C 2.062 177.761 175.800 -0.168 0.000 1.095 286 F CA 1.446 59.227 58.000 -0.365 0.000 1.249 286 F CB -0.405 38.225 39.000 -0.616 0.000 0.995 286 F HN 0.196 nan 8.300 nan 0.000 0.480 287 E N -0.984 119.208 120.200 -0.012 0.000 2.472 287 E HA -0.203 4.148 4.350 0.002 0.000 0.200 287 E C 1.580 178.206 176.600 0.043 0.000 1.046 287 E CA 0.482 56.943 56.400 0.102 0.000 0.871 287 E CB -0.088 29.676 29.700 0.107 0.000 0.806 287 E HN 0.309 nan 8.360 nan 0.000 0.533 288 Q N -0.629 119.182 119.800 0.017 0.000 2.246 288 Q HA 0.226 4.567 4.340 0.002 0.000 0.222 288 Q C -0.099 175.961 176.000 0.100 0.000 0.851 288 Q CA -0.008 55.819 55.803 0.039 0.000 0.945 288 Q CB 0.634 29.385 28.738 0.021 0.000 1.122 288 Q HN 0.133 nan 8.270 nan 0.000 0.508 289 M N 1.146 120.814 119.600 0.115 0.000 2.242 289 M HA 0.151 4.632 4.480 0.002 0.000 0.344 289 M C -0.074 176.421 176.300 0.325 0.000 1.140 289 M CA 0.116 55.523 55.300 0.179 0.000 1.160 289 M CB 0.734 33.386 32.600 0.087 0.000 1.491 289 M HN -0.148 nan 8.290 nan 0.000 0.459 290 K N 1.423 121.975 120.400 0.254 0.000 2.319 290 K HA 0.015 4.336 4.320 0.002 0.000 0.265 290 K C -0.549 176.025 176.600 -0.043 0.000 1.000 290 K CA -0.241 56.114 56.287 0.114 0.000 0.943 290 K CB 0.194 32.742 32.500 0.080 0.000 0.950 290 K HN 0.556 nan 8.250 nan 0.000 0.485 291 D N 1.289 121.415 120.400 -0.456 0.000 2.506 291 D HA -0.112 4.529 4.640 0.002 0.000 0.234 291 D C -0.233 176.028 176.300 -0.067 0.000 1.143 291 D CA 0.867 54.667 54.000 -0.333 0.000 0.871 291 D CB 0.281 40.845 40.800 -0.393 0.000 1.190 291 D HN 0.466 nan 8.370 nan 0.000 0.459 292 D N 0.954 121.362 120.400 0.013 0.000 2.751 292 D HA -0.200 4.441 4.640 0.002 0.000 0.233 292 D C -0.858 175.494 176.300 0.087 0.000 1.149 292 D CA 0.971 55.002 54.000 0.052 0.000 0.682 292 D CB -1.191 39.623 40.800 0.024 0.000 1.068 292 D HN 0.500 nan 8.370 nan 0.000 0.429 293 A N 0.535 123.436 122.820 0.135 0.000 2.404 293 A HA 0.444 4.766 4.320 0.002 0.000 0.273 293 A C 0.781 178.498 177.584 0.221 0.000 1.144 293 A CA -0.183 51.980 52.037 0.210 0.000 0.806 293 A CB 0.357 19.537 19.000 0.299 0.000 1.080 293 A HN 0.348 nan 8.150 nan 0.000 0.509 294 I N 3.687 124.381 120.570 0.206 0.000 2.363 294 I HA 0.162 4.333 4.170 0.002 0.000 0.292 294 I C -0.507 175.760 176.117 0.250 0.000 1.075 294 I CA 0.037 61.445 61.300 0.180 0.000 1.333 294 I CB 0.906 38.974 38.000 0.112 0.000 1.415 294 I HN 0.293 nan 8.210 nan 0.000 0.502 295 V N 6.939 126.992 119.914 0.232 0.000 2.417 295 V HA 0.498 4.620 4.120 0.002 0.000 0.291 295 V C -0.139 176.058 176.094 0.171 0.000 1.024 295 V CA -0.437 62.005 62.300 0.238 0.000 0.861 295 V CB 1.482 33.447 31.823 0.238 0.000 0.985 295 V HN 0.973 nan 8.190 nan 0.000 0.436 296 C N 2.862 122.251 119.300 0.149 0.000 3.239 296 C HA 0.844 5.306 4.460 0.002 0.000 0.317 296 C C -0.878 174.168 174.990 0.093 0.000 1.310 296 C CA -1.025 58.058 59.018 0.108 0.000 1.371 296 C CB 1.224 29.015 27.740 0.086 0.000 1.714 296 C HN 0.860 nan 8.230 nan 0.000 0.473 297 N N -0.008 118.739 118.700 0.078 0.000 2.319 297 N HA 0.701 5.442 4.740 0.002 0.000 0.305 297 N C -0.517 175.025 175.510 0.053 0.000 1.103 297 N CA -0.787 52.303 53.050 0.067 0.000 0.815 297 N CB 1.790 40.319 38.487 0.071 0.000 1.288 297 N HN 0.928 nan 8.380 nan 0.000 0.493 298 I N 0.575 121.173 120.570 0.047 0.000 4.439 298 I HA 0.472 4.644 4.170 0.002 0.000 0.331 298 I C 0.539 176.680 176.117 0.040 0.000 1.345 298 I CA -0.325 60.997 61.300 0.037 0.000 1.193 298 I CB 0.125 38.150 38.000 0.041 0.000 1.221 298 I HN 0.658 nan 8.210 nan 0.000 0.429 299 G N -0.241 108.590 108.800 0.051 0.000 2.406 299 G HA2 0.007 3.969 3.960 0.002 0.000 0.251 299 G HA3 0.007 3.969 3.960 0.002 0.000 0.251 299 G C 0.481 175.425 174.900 0.073 0.000 1.271 299 G CA 0.240 45.381 45.100 0.068 0.000 0.859 299 G HN 0.440 nan 8.290 nan 0.000 0.540 300 H N 2.358 121.405 119.070 -0.038 0.000 2.384 300 H HA -0.221 4.336 4.556 0.002 0.000 0.283 300 H C 0.420 175.672 175.328 -0.128 0.000 1.093 300 H CA 1.893 57.858 56.048 -0.137 0.000 1.165 300 H CB -0.342 29.241 29.762 -0.298 0.000 1.430 300 H HN 0.355 nan 8.280 nan 0.000 0.602 301 F N 1.381 121.335 119.950 0.006 0.000 2.399 301 F HA 0.123 4.651 4.527 0.002 0.000 0.342 301 F C 0.410 176.193 175.800 -0.027 0.000 1.106 301 F CA -0.643 57.315 58.000 -0.070 0.000 1.196 301 F CB 0.551 39.571 39.000 0.033 0.000 1.163 301 F HN 0.364 nan 8.300 nan 0.000 0.547 302 D N 2.568 123.081 120.400 0.190 0.000 2.517 302 D HA 0.148 4.789 4.640 0.002 0.000 0.220 302 D C 0.492 176.853 176.300 0.101 0.000 1.158 302 D CA -0.019 54.052 54.000 0.118 0.000 0.992 302 D CB 0.563 41.423 40.800 0.100 0.000 1.058 302 D HN 0.400 nan 8.370 nan 0.000 0.516 303 V N -1.113 118.861 119.914 0.100 0.000 3.411 303 V HA 0.100 4.221 4.120 0.002 0.000 0.287 303 V C 1.489 177.617 176.094 0.057 0.000 1.543 303 V CA -0.148 62.192 62.300 0.066 0.000 1.028 303 V CB 0.130 31.985 31.823 0.054 0.000 0.840 303 V HN 0.288 nan 8.190 nan 0.000 0.435 304 E N 2.023 122.260 120.200 0.062 0.000 2.086 304 E HA 0.165 4.517 4.350 0.002 0.000 0.190 304 E C 0.582 177.203 176.600 0.035 0.000 0.975 304 E CA 0.650 57.076 56.400 0.043 0.000 0.813 304 E CB 0.180 29.905 29.700 0.042 0.000 0.768 304 E HN 0.608 nan 8.360 nan 0.000 0.457 305 I N 2.468 123.074 120.570 0.059 0.000 2.396 305 I HA 0.090 4.262 4.170 0.002 0.000 0.292 305 I C -0.224 175.974 176.117 0.135 0.000 0.999 305 I CA -0.624 60.725 61.300 0.082 0.000 1.310 305 I CB 1.093 39.171 38.000 0.130 0.000 1.404 305 I HN -0.182 nan 8.210 nan 0.000 0.496 306 D N 5.600 126.112 120.400 0.188 0.000 2.494 306 D HA 0.184 4.825 4.640 0.002 0.000 0.217 306 D C 0.808 177.283 176.300 0.292 0.000 1.153 306 D CA -0.062 54.070 54.000 0.220 0.000 0.954 306 D CB 0.836 41.748 40.800 0.186 0.000 1.034 306 D HN 0.274 nan 8.370 nan 0.000 0.518 307 V N 3.370 123.387 119.914 0.172 0.000 2.453 307 V HA -0.208 3.914 4.120 0.002 0.000 0.247 307 V C 2.108 178.241 176.094 0.065 0.000 1.048 307 V CA 1.220 63.560 62.300 0.067 0.000 1.049 307 V CB -0.411 31.459 31.823 0.078 0.000 0.672 307 V HN 0.384 nan 8.190 nan 0.000 0.457 308 K N 0.040 120.507 120.400 0.112 0.000 2.059 308 K HA -0.281 4.041 4.320 0.002 0.000 0.212 308 K C 1.732 178.389 176.600 0.095 0.000 1.050 308 K CA 2.225 58.569 56.287 0.095 0.000 0.927 308 K CB -0.850 31.709 32.500 0.098 0.000 0.714 308 K HN 0.625 nan 8.250 nan 0.000 0.447 309 W N 1.288 122.568 121.300 -0.032 0.000 2.321 309 W HA -0.172 4.488 4.660 0.000 0.000 0.306 309 W C 1.564 177.996 176.519 -0.145 0.000 1.217 309 W CA 1.445 58.761 57.345 -0.047 0.000 1.257 309 W CB -0.189 29.283 29.460 0.020 0.000 1.145 309 W HN 0.009 nan 8.180 nan 0.000 0.509 310 L N 0.747 122.004 121.223 0.056 0.000 2.017 310 L HA -0.287 4.055 4.340 0.002 0.000 0.208 310 L C 2.127 178.890 176.870 -0.179 0.000 1.073 310 L CA 1.576 56.218 54.840 -0.329 0.000 0.745 310 L CB -0.843 40.649 42.059 -0.946 0.000 0.894 310 L HN 0.052 nan 8.230 nan 0.000 0.432 311 N N -0.305 118.389 118.700 -0.011 0.000 2.459 311 N HA -0.128 4.613 4.740 0.002 0.000 0.181 311 N C 1.267 176.748 175.510 -0.047 0.000 1.046 311 N CA 0.909 54.017 53.050 0.096 0.000 0.904 311 N CB 0.100 38.656 38.487 0.115 0.000 0.964 311 N HN 0.495 nan 8.380 nan 0.000 0.444 312 E N -0.477 119.627 120.200 -0.161 0.000 2.476 312 E HA 0.199 4.550 4.350 0.002 0.000 0.199 312 E C 0.538 176.924 176.600 -0.357 0.000 1.021 312 E CA 0.008 56.284 56.400 -0.207 0.000 0.907 312 E CB 0.403 30.002 29.700 -0.168 0.000 0.974 312 E HN 0.317 nan 8.360 nan 0.000 0.489 313 N N 0.169 118.524 118.700 -0.575 0.000 2.145 313 N HA 0.137 4.878 4.740 0.002 0.000 0.219 313 N C -0.014 175.201 175.510 -0.490 0.000 1.266 313 N CA -0.032 52.589 53.050 -0.715 0.000 0.902 313 N CB 1.316 38.891 38.487 -1.519 0.000 1.078 313 N HN -0.068 nan 8.380 nan 0.000 0.513 314 A N 0.837 123.467 122.820 -0.316 0.000 2.445 314 A HA 0.230 4.551 4.320 0.002 0.000 0.242 314 A C 1.447 178.987 177.584 -0.073 0.000 1.075 314 A CA -0.124 51.851 52.037 -0.102 0.000 0.777 314 A CB 0.753 19.831 19.000 0.130 0.000 1.013 314 A HN -0.029 nan 8.150 nan 0.000 0.493 315 V N 0.687 120.582 119.914 -0.032 0.000 2.719 315 V HA 0.061 4.182 4.120 0.002 0.000 0.252 315 V C 0.938 177.016 176.094 -0.027 0.000 1.065 315 V CA 2.121 64.402 62.300 -0.031 0.000 1.086 315 V CB -0.443 31.374 31.823 -0.010 0.000 0.700 315 V HN 0.941 nan 8.190 nan 0.000 0.467 316 E N -0.189 120.000 120.200 -0.018 0.000 2.378 316 E HA 0.355 4.706 4.350 0.002 0.000 0.283 316 E C -1.186 175.360 176.600 -0.090 0.000 0.979 316 E CA -0.716 55.657 56.400 -0.046 0.000 0.795 316 E CB 1.744 31.423 29.700 -0.036 0.000 1.221 316 E HN 0.162 nan 8.360 nan 0.000 0.428 317 K N 3.097 123.395 120.400 -0.170 0.000 2.376 317 K HA 0.550 4.871 4.320 0.002 0.000 0.257 317 K C -1.890 174.549 176.600 -0.269 0.000 0.939 317 K CA -0.613 55.452 56.287 -0.370 0.000 0.809 317 K CB 1.783 33.984 32.500 -0.498 0.000 1.121 317 K HN 0.220 nan 8.250 nan 0.000 0.425 318 V N 4.180 123.937 119.914 -0.261 0.000 2.588 318 V HA 0.298 4.419 4.120 0.002 0.000 0.304 318 V C -0.590 175.412 176.094 -0.154 0.000 1.042 318 V CA -1.082 61.124 62.300 -0.158 0.000 0.877 318 V CB 1.732 33.499 31.823 -0.094 0.000 0.996 318 V HN 0.898 nan 8.190 nan 0.000 0.425 319 N N 4.587 123.220 118.700 -0.112 0.000 2.414 319 N HA 0.169 4.911 4.740 0.002 0.000 0.256 319 N C 0.537 176.017 175.510 -0.051 0.000 1.029 319 N CA -0.582 52.418 53.050 -0.083 0.000 0.948 319 N CB 1.287 39.734 38.487 -0.066 0.000 1.102 319 N HN 0.522 nan 8.380 nan 0.000 0.496 320 I N 2.825 123.371 120.570 -0.039 0.000 2.233 320 I HA -0.116 4.055 4.170 0.002 0.000 0.243 320 I C 1.149 177.254 176.117 -0.020 0.000 1.093 320 I CA 1.570 62.856 61.300 -0.024 0.000 1.380 320 I CB -1.066 36.926 38.000 -0.012 0.000 1.067 320 I HN 0.716 nan 8.210 nan 0.000 0.413 321 K N -0.334 120.052 120.400 -0.022 0.000 2.672 321 K HA 0.344 4.666 4.320 0.002 0.000 0.295 321 K C -3.164 173.418 176.600 -0.029 0.000 1.042 321 K CA -1.377 54.898 56.287 -0.019 0.000 0.869 321 K CB 0.911 33.403 32.500 -0.013 0.000 1.541 321 K HN -0.347 nan 8.250 nan 0.000 0.396 322 P HA -0.031 nan 4.420 nan 0.000 0.260 322 P C -0.920 176.323 177.300 -0.094 0.000 1.172 322 P CA 0.915 63.985 63.100 -0.049 0.000 0.760 322 P CB 0.213 31.900 31.700 -0.023 0.000 0.773 323 Q N -0.508 119.198 119.800 -0.156 0.000 2.494 323 Q HA -0.140 4.202 4.340 0.002 0.000 0.266 323 Q C -0.884 175.060 176.000 -0.093 0.000 1.053 323 Q CA 0.932 56.612 55.803 -0.204 0.000 1.029 323 Q CB -1.962 26.613 28.738 -0.271 0.000 1.423 323 Q HN 0.264 nan 8.270 nan 0.000 0.516 324 V N 0.639 120.522 119.914 -0.052 0.000 2.559 324 V HA 0.436 4.557 4.120 0.002 0.000 0.289 324 V C -0.680 175.409 176.094 -0.008 0.000 1.036 324 V CA -0.853 61.440 62.300 -0.012 0.000 0.887 324 V CB 2.045 33.862 31.823 -0.010 0.000 1.022 324 V HN 0.085 nan 8.190 nan 0.000 0.442 325 D N 3.302 123.718 120.400 0.028 0.000 2.505 325 D HA 0.480 5.122 4.640 0.002 0.000 0.249 325 D C -0.384 175.938 176.300 0.038 0.000 1.082 325 D CA -0.635 53.349 54.000 -0.026 0.000 0.839 325 D CB 2.923 43.678 40.800 -0.076 0.000 1.317 325 D HN 0.375 nan 8.370 nan 0.000 0.497 326 R N 2.296 122.767 120.500 -0.048 0.000 2.272 326 R HA 0.284 4.626 4.340 0.002 0.000 0.323 326 R C -0.942 175.347 176.300 -0.020 0.000 1.002 326 R CA -0.465 55.658 56.100 0.039 0.000 0.900 326 R CB 0.162 30.474 30.300 0.020 0.000 1.151 326 R HN 0.275 nan 8.270 nan 0.000 0.507 327 Y N 2.912 123.208 120.300 -0.007 0.000 2.316 327 Y HA 0.310 4.861 4.550 0.003 0.000 0.324 327 Y C -0.067 175.836 175.900 0.004 0.000 1.267 327 Y CA -0.717 57.371 58.100 -0.020 0.000 1.311 327 Y CB 0.916 39.344 38.460 -0.052 0.000 1.267 327 Y HN 0.368 nan 8.280 nan 0.000 0.516 328 L N 3.307 124.621 121.223 0.151 0.000 2.342 328 L HA 0.487 4.829 4.340 0.002 0.000 0.276 328 L C -1.367 175.563 176.870 0.100 0.000 0.997 328 L CA -0.526 54.379 54.840 0.108 0.000 0.838 328 L CB 0.465 42.557 42.059 0.055 0.000 1.224 328 L HN 0.542 nan 8.230 nan 0.000 0.416 329 L N 4.390 125.688 121.223 0.125 0.000 2.439 329 L HA 0.325 4.667 4.340 0.002 0.000 0.261 329 L C 1.318 178.227 176.870 0.065 0.000 1.153 329 L CA -0.512 54.389 54.840 0.102 0.000 0.808 329 L CB 0.773 42.935 42.059 0.172 0.000 1.126 329 L HN 0.673 nan 8.230 nan 0.000 0.460 330 K N 0.943 121.362 120.400 0.032 0.000 2.442 330 K HA -0.155 4.167 4.320 0.002 0.000 0.199 330 K C 1.126 177.738 176.600 0.020 0.000 1.044 330 K CA 1.129 57.425 56.287 0.014 0.000 0.941 330 K CB -0.228 32.270 32.500 -0.004 0.000 0.759 330 K HN 0.574 nan 8.250 nan 0.000 0.472 331 N N -0.383 118.331 118.700 0.023 0.000 2.336 331 N HA 0.007 4.748 4.740 0.002 0.000 0.189 331 N C 1.066 176.578 175.510 0.002 0.000 1.113 331 N CA 0.866 53.899 53.050 -0.029 0.000 0.858 331 N CB 0.635 39.047 38.487 -0.124 0.000 0.970 331 N HN 0.200 nan 8.380 nan 0.000 0.471 332 G N -0.799 108.046 108.800 0.076 0.000 2.234 332 G HA2 -0.267 3.695 3.960 0.002 0.000 0.235 332 G HA3 -0.267 3.695 3.960 0.002 0.000 0.235 332 G C -0.203 174.843 174.900 0.244 0.000 0.997 332 G CA 0.079 45.260 45.100 0.134 0.000 0.623 332 G HN 0.615 nan 8.290 nan 0.000 0.514 333 H N 0.409 119.523 119.070 0.073 0.000 2.629 333 H HA 0.555 5.113 4.556 0.004 0.000 0.357 333 H C 0.543 175.927 175.328 0.094 0.000 1.121 333 H CA -0.341 55.758 56.048 0.084 0.000 1.406 333 H CB 0.773 30.594 29.762 0.098 0.000 1.456 333 H HN 0.125 nan 8.280 nan 0.000 0.579 334 R N 1.492 122.095 120.500 0.170 0.000 2.540 334 R HA 0.368 4.709 4.340 0.002 0.000 0.287 334 R C -0.910 175.484 176.300 0.157 0.000 0.980 334 R CA -0.503 55.682 56.100 0.142 0.000 0.966 334 R CB 0.904 31.258 30.300 0.090 0.000 1.106 334 R HN 0.444 nan 8.270 nan 0.000 0.480 335 I N 4.273 124.949 120.570 0.177 0.000 2.468 335 I HA 0.303 4.475 4.170 0.002 0.000 0.285 335 I C -0.455 175.783 176.117 0.201 0.000 1.039 335 I CA -0.536 60.868 61.300 0.174 0.000 1.074 335 I CB 1.666 39.732 38.000 0.110 0.000 1.228 335 I HN 0.583 nan 8.210 nan 0.000 0.436 336 I N 6.372 127.046 120.570 0.173 0.000 2.269 336 I HA 0.214 4.385 4.170 0.002 0.000 0.293 336 I C 0.153 176.370 176.117 0.168 0.000 1.106 336 I CA -0.223 61.175 61.300 0.164 0.000 1.248 336 I CB 0.760 38.828 38.000 0.114 0.000 1.444 336 I HN 0.281 nan 8.210 nan 0.000 0.497 337 L N 7.551 128.897 121.223 0.206 0.000 2.281 337 L HA 0.445 4.787 4.340 0.002 0.000 0.285 337 L C -0.459 176.491 176.870 0.133 0.000 1.074 337 L CA -0.402 54.539 54.840 0.169 0.000 0.817 337 L CB 0.956 43.124 42.059 0.182 0.000 1.168 337 L HN 0.529 nan 8.230 nan 0.000 0.434 338 L N 5.229 126.510 121.223 0.098 0.000 2.325 338 L HA 0.395 4.737 4.340 0.002 0.000 0.279 338 L C 1.239 178.121 176.870 0.020 0.000 1.054 338 L CA -0.439 54.432 54.840 0.051 0.000 0.804 338 L CB 1.449 43.537 42.059 0.047 0.000 1.200 338 L HN 0.859 nan 8.230 nan 0.000 0.436 339 A N 2.212 125.000 122.820 -0.052 0.000 2.771 339 A HA -0.255 4.067 4.320 0.002 0.000 0.294 339 A C 0.914 178.455 177.584 -0.072 0.000 1.500 339 A CA 1.315 53.265 52.037 -0.145 0.000 0.829 339 A CB -1.835 17.112 19.000 -0.088 0.000 0.998 339 A HN 0.978 nan 8.150 nan 0.000 0.526 340 E N -3.698 116.502 120.200 -0.001 0.000 2.539 340 E HA -0.295 4.057 4.350 0.002 0.000 0.253 340 E C 1.360 178.037 176.600 0.128 0.000 1.145 340 E CA 1.314 57.770 56.400 0.094 0.000 0.738 340 E CB -1.846 27.938 29.700 0.140 0.000 1.308 340 E HN 2.457 nan 8.360 nan 0.000 0.409 341 G N -0.311 108.553 108.800 0.106 0.000 2.225 341 G HA2 -0.367 3.595 3.960 0.002 0.000 0.254 341 G HA3 -0.367 3.595 3.960 0.002 0.000 0.254 341 G C 0.481 175.447 174.900 0.109 0.000 0.988 341 G CA 0.573 45.740 45.100 0.111 0.000 0.625 341 G HN 0.241 nan 8.290 nan 0.000 0.527 342 R N -0.232 120.350 120.500 0.136 0.000 2.738 342 R HA 0.464 4.805 4.340 0.002 0.000 0.275 342 R C 0.609 176.959 176.300 0.084 0.000 1.121 342 R CA -0.879 55.303 56.100 0.137 0.000 1.207 342 R CB 0.028 30.495 30.300 0.278 0.000 1.141 342 R HN 0.185 nan 8.270 nan 0.000 0.571 343 L N 1.231 122.482 121.223 0.046 0.000 2.720 343 L HA -0.137 4.204 4.340 0.002 0.000 0.289 343 L C 1.526 178.403 176.870 0.013 0.000 1.232 343 L CA 0.725 55.567 54.840 0.005 0.000 0.915 343 L CB 0.168 42.191 42.059 -0.060 0.000 1.184 343 L HN 0.521 nan 8.230 nan 0.000 0.491 344 V N 4.665 124.587 119.914 0.013 0.000 2.535 344 V HA -0.120 4.001 4.120 0.002 0.000 0.246 344 V C 2.002 178.099 176.094 0.005 0.000 1.045 344 V CA 1.425 63.734 62.300 0.015 0.000 1.058 344 V CB -0.240 31.602 31.823 0.032 0.000 0.689 344 V HN 1.101 nan 8.190 nan 0.000 0.461 345 N N 0.543 119.243 118.700 -0.000 0.000 2.188 345 N HA -0.159 4.582 4.740 0.002 0.000 0.184 345 N C 1.656 177.151 175.510 -0.025 0.000 1.018 345 N CA 1.981 55.033 53.050 0.003 0.000 0.858 345 N CB -0.592 37.906 38.487 0.019 0.000 0.989 345 N HN 0.495 nan 8.380 nan 0.000 0.426 346 L N -0.353 120.826 121.223 -0.072 0.000 2.249 346 L HA 0.252 4.594 4.340 0.002 0.000 0.207 346 L C 2.515 179.379 176.870 -0.010 0.000 1.090 346 L CA 0.853 55.642 54.840 -0.085 0.000 0.802 346 L CB -0.318 41.599 42.059 -0.235 0.000 0.947 346 L HN 0.296 nan 8.230 nan 0.000 0.453 347 G N -1.742 107.062 108.800 0.007 0.000 2.511 347 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 347 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 347 G C 1.226 176.111 174.900 -0.025 0.000 1.133 347 G CA 0.734 45.853 45.100 0.032 0.000 0.792 347 G HN 0.424 nan 8.290 nan 0.000 0.539 348 C N -0.612 118.679 119.300 -0.016 0.000 3.580 348 C HA 0.768 5.229 4.460 0.002 0.000 0.337 348 C C 1.287 176.281 174.990 0.007 0.000 1.412 348 C CA -0.003 59.005 59.018 -0.016 0.000 1.797 348 C CB -0.350 27.381 27.740 -0.017 0.000 2.470 348 C HN 0.568 nan 8.230 nan 0.000 0.691 349 A N -0.065 122.764 122.820 0.016 0.000 2.548 349 A HA 0.761 5.083 4.320 0.002 0.000 0.282 349 A C 0.243 177.848 177.584 0.034 0.000 1.288 349 A CA -0.172 51.883 52.037 0.030 0.000 0.748 349 A CB 0.315 19.338 19.000 0.038 0.000 1.339 349 A HN 0.020 nan 8.150 nan 0.000 0.475 350 M N 0.728 120.356 119.600 0.047 0.000 2.494 350 M HA 0.249 4.730 4.480 0.002 0.000 0.232 350 M C 1.032 177.359 176.300 0.045 0.000 1.137 350 M CA 1.070 56.402 55.300 0.052 0.000 1.012 350 M CB -1.248 31.393 32.600 0.069 0.000 1.567 350 M HN 1.462 nan 8.290 nan 0.000 0.486 351 G N 0.634 109.449 108.800 0.026 0.000 2.693 351 G HA2 -0.214 3.747 3.960 0.002 0.000 0.226 351 G HA3 -0.214 3.747 3.960 0.002 0.000 0.226 351 G C -0.587 174.370 174.900 0.095 0.000 1.354 351 G CA -0.635 44.459 45.100 -0.011 0.000 0.873 351 G HN 0.611 nan 8.290 nan 0.000 0.562 352 H N 1.351 120.426 119.070 0.008 0.000 2.948 352 H HA 0.279 4.836 4.556 0.002 0.000 0.351 352 H C -1.656 173.687 175.328 0.024 0.000 1.079 352 H CA -0.359 55.698 56.048 0.014 0.000 1.407 352 H CB 0.352 30.105 29.762 -0.015 0.000 1.373 352 H HN 0.365 nan 8.280 nan 0.000 0.605 353 P HA -0.060 nan 4.420 nan 0.000 0.272 353 P C 0.540 177.909 177.300 0.114 0.000 1.230 353 P CA -0.190 62.987 63.100 0.128 0.000 0.788 353 P CB 0.780 32.555 31.700 0.125 0.000 0.949 354 S N 0.657 116.428 115.700 0.117 0.000 2.370 354 S HA -0.239 4.232 4.470 0.002 0.000 0.226 354 S C 1.805 176.480 174.600 0.126 0.000 1.033 354 S CA 0.976 59.239 58.200 0.106 0.000 1.011 354 S CB -1.559 61.712 63.200 0.118 0.000 0.852 354 S HN 0.420 nan 8.310 nan 0.000 0.457 355 F N 2.033 122.007 119.950 0.039 0.000 2.126 355 F HA -0.042 4.486 4.527 0.002 0.000 0.299 355 F C 2.399 178.203 175.800 0.007 0.000 1.096 355 F CA 1.331 59.365 58.000 0.057 0.000 1.255 355 F CB -0.558 38.472 39.000 0.049 0.000 0.997 355 F HN 0.158 nan 8.300 nan 0.000 0.479 356 V N 0.080 119.975 119.914 -0.032 0.000 2.591 356 V HA -0.193 3.929 4.120 0.002 0.000 0.249 356 V C 2.120 178.069 176.094 -0.242 0.000 1.053 356 V CA 1.243 63.442 62.300 -0.169 0.000 1.068 356 V CB -0.177 31.638 31.823 -0.013 0.000 0.689 356 V HN 0.277 nan 8.190 nan 0.000 0.462 357 M N -0.458 119.014 119.600 -0.213 0.000 2.374 357 M HA -0.045 4.437 4.480 0.002 0.000 0.264 357 M C 2.367 178.396 176.300 -0.451 0.000 1.067 357 M CA 1.580 56.610 55.300 -0.449 0.000 1.103 357 M CB -1.523 30.785 32.600 -0.486 0.000 1.402 357 M HN 0.452 nan 8.290 nan 0.000 0.444 358 S N 0.364 115.943 115.700 -0.202 0.000 2.402 358 S HA -0.116 4.355 4.470 0.002 0.000 0.229 358 S C 1.713 176.300 174.600 -0.021 0.000 1.021 358 S CA 1.327 59.545 58.200 0.031 0.000 0.974 358 S CB -0.038 63.320 63.200 0.264 0.000 0.800 358 S HN 0.458 nan 8.310 nan 0.000 0.484 359 N N 1.244 119.719 118.700 -0.376 0.000 2.028 359 N HA -0.015 4.727 4.740 0.002 0.000 0.194 359 N C 1.987 177.408 175.510 -0.148 0.000 1.050 359 N CA 1.889 54.692 53.050 -0.412 0.000 0.848 359 N CB -0.598 37.554 38.487 -0.559 0.000 1.038 359 N HN 0.297 nan 8.380 nan 0.000 0.423 360 S N 0.222 115.832 115.700 -0.149 0.000 2.365 360 S HA -0.108 4.363 4.470 0.002 0.000 0.225 360 S C 1.692 176.394 174.600 0.170 0.000 1.039 360 S CA 0.974 59.158 58.200 -0.027 0.000 1.033 360 S CB -0.493 62.648 63.200 -0.100 0.000 0.887 360 S HN 0.248 nan 8.310 nan 0.000 0.447 361 F N 2.031 122.001 119.950 0.032 0.000 2.234 361 F HA -0.025 4.503 4.527 0.002 0.000 0.299 361 F C 2.747 178.574 175.800 0.046 0.000 1.087 361 F CA 0.460 58.486 58.000 0.044 0.000 1.340 361 F CB -1.843 37.178 39.000 0.034 0.000 1.031 361 F HN 0.162 nan 8.300 nan 0.000 0.500 362 T N -0.157 114.537 114.554 0.232 0.000 2.746 362 T HA -0.161 4.190 4.350 0.002 0.000 0.267 362 T C 1.935 176.718 174.700 0.138 0.000 1.039 362 T CA 1.233 63.430 62.100 0.162 0.000 1.142 362 T CB -0.289 68.666 68.868 0.146 0.000 0.866 362 T HN 0.275 nan 8.240 nan 0.000 0.444 363 N N 0.735 119.509 118.700 0.122 0.000 2.223 363 N HA -0.090 4.652 4.740 0.002 0.000 0.185 363 N C 2.040 177.622 175.510 0.120 0.000 1.016 363 N CA 0.795 53.910 53.050 0.108 0.000 0.863 363 N CB -0.045 38.497 38.487 0.091 0.000 0.983 363 N HN 0.393 nan 8.380 nan 0.000 0.429 364 Q N 0.710 120.601 119.800 0.152 0.000 2.083 364 Q HA -0.026 4.316 4.340 0.002 0.000 0.198 364 Q C 2.325 178.376 176.000 0.084 0.000 0.969 364 Q CA 0.720 56.599 55.803 0.126 0.000 0.838 364 Q CB -0.347 28.489 28.738 0.163 0.000 0.900 364 Q HN 0.200 nan 8.270 nan 0.000 0.436 365 V N 1.065 121.035 119.914 0.093 0.000 2.407 365 V HA -0.268 3.853 4.120 0.002 0.000 0.248 365 V C 2.348 178.486 176.094 0.074 0.000 1.055 365 V CA 1.573 63.918 62.300 0.074 0.000 1.049 365 V CB -0.499 31.384 31.823 0.100 0.000 0.662 365 V HN 0.332 nan 8.190 nan 0.000 0.455 366 M N -0.320 119.338 119.600 0.098 0.000 2.099 366 M HA -0.097 4.384 4.480 0.002 0.000 0.262 366 M C 2.446 178.783 176.300 0.062 0.000 1.067 366 M CA 1.991 57.350 55.300 0.098 0.000 1.124 366 M CB -0.597 32.075 32.600 0.120 0.000 1.353 366 M HN 0.374 nan 8.290 nan 0.000 0.410 367 A N 0.063 122.914 122.820 0.051 0.000 1.917 367 A HA -0.214 4.108 4.320 0.002 0.000 0.219 367 A C 2.121 179.683 177.584 -0.037 0.000 1.182 367 A CA 1.509 53.548 52.037 0.002 0.000 0.633 367 A CB -0.656 18.353 19.000 0.014 0.000 0.819 367 A HN 0.479 nan 8.150 nan 0.000 0.448 368 Q N -0.388 119.405 119.800 -0.012 0.000 2.050 368 Q HA -0.101 4.241 4.340 0.002 0.000 0.202 368 Q C 2.181 178.187 176.000 0.010 0.000 0.980 368 Q CA 1.518 57.307 55.803 -0.023 0.000 0.840 368 Q CB -0.427 28.289 28.738 -0.036 0.000 0.898 368 Q HN 0.800 nan 8.270 nan 0.000 0.424 369 I N 0.902 121.474 120.570 0.005 0.000 2.361 369 I HA -0.233 3.938 4.170 0.002 0.000 0.251 369 I C 2.254 178.379 176.117 0.014 0.000 1.133 369 I CA 0.817 62.115 61.300 -0.004 0.000 1.413 369 I CB -0.192 37.758 38.000 -0.084 0.000 1.073 369 I HN 0.113 nan 8.210 nan 0.000 0.424 370 E N 0.724 120.948 120.200 0.039 0.000 2.007 370 E HA -0.168 4.183 4.350 0.002 0.000 0.194 370 E C 2.255 178.832 176.600 -0.039 0.000 0.999 370 E CA 1.186 57.649 56.400 0.105 0.000 0.811 370 E CB -0.424 29.265 29.700 -0.019 0.000 0.762 370 E HN 0.218 nan 8.360 nan 0.000 0.450 371 L N 0.400 121.489 121.223 -0.223 0.000 2.013 371 L HA -0.190 4.151 4.340 0.002 0.000 0.212 371 L C 2.249 179.147 176.870 0.046 0.000 1.073 371 L CA 1.555 56.290 54.840 -0.174 0.000 0.753 371 L CB -1.352 40.625 42.059 -0.136 0.000 0.890 371 L HN 0.383 nan 8.230 nan 0.000 0.432 372 W N 0.179 121.393 121.300 -0.144 0.000 2.380 372 W HA -0.232 4.429 4.660 0.002 0.000 0.317 372 W C 2.272 178.696 176.519 -0.159 0.000 1.196 372 W CA 1.818 59.083 57.345 -0.133 0.000 1.307 372 W CB -0.075 29.305 29.460 -0.135 0.000 1.157 372 W HN 0.132 nan 8.180 nan 0.000 0.483 373 T N -0.032 114.408 114.554 -0.190 0.000 2.614 373 T HA -0.227 4.124 4.350 0.002 0.000 0.263 373 T C -0.108 174.283 174.700 -0.515 0.000 1.055 373 T CA 1.538 63.344 62.100 -0.490 0.000 1.162 373 T CB -0.661 67.777 68.868 -0.716 0.000 0.863 373 T HN 0.140 nan 8.240 nan 0.000 0.414 374 H N 0.980 120.050 119.070 0.001 0.000 2.482 374 H HA 0.275 4.832 4.556 0.002 0.000 0.231 374 H C -1.811 173.596 175.328 0.132 0.000 1.612 374 H CA -2.141 53.938 56.048 0.052 0.000 1.279 374 H CB 0.499 30.330 29.762 0.114 0.000 1.562 374 H HN 0.266 nan 8.280 nan 0.000 0.553 375 P HA -0.174 nan 4.420 nan 0.000 0.213 375 P C 0.858 178.247 177.300 0.149 0.000 1.170 375 P CA 1.038 64.204 63.100 0.109 0.000 0.893 375 P CB 0.511 32.194 31.700 -0.027 0.000 0.784 376 D N -0.207 120.231 120.400 0.063 0.000 2.362 376 D HA -0.182 4.459 4.640 0.002 0.000 0.215 376 D C 1.760 178.062 176.300 0.002 0.000 0.978 376 D CA 0.967 54.984 54.000 0.028 0.000 0.921 376 D CB -0.233 40.567 40.800 -0.000 0.000 0.895 376 D HN 0.337 nan 8.370 nan 0.000 0.494 377 K N -0.180 120.233 120.400 0.022 0.000 2.400 377 K HA -0.059 4.262 4.320 0.002 0.000 0.194 377 K C -0.336 175.964 176.600 -0.501 0.000 1.033 377 K CA 0.185 56.352 56.287 -0.201 0.000 1.021 377 K CB 0.353 32.730 32.500 -0.204 0.000 0.808 377 K HN 0.073 nan 8.250 nan 0.000 0.505 378 Y N 1.488 121.724 120.300 -0.106 0.000 2.805 378 Y HA 0.333 4.884 4.550 0.002 0.000 0.339 378 Y C -2.405 173.532 175.900 0.063 0.000 1.012 378 Y CA -2.895 55.105 58.100 -0.167 0.000 1.262 378 Y CB 1.025 39.465 38.460 -0.033 0.000 1.100 378 Y HN 0.056 nan 8.280 nan 0.000 0.559 379 P HA 0.008 nan 4.420 nan 0.000 0.271 379 P C -0.252 177.199 177.300 0.253 0.000 1.233 379 P CA -0.330 62.872 63.100 0.169 0.000 0.789 379 P CB 0.784 32.546 31.700 0.105 0.000 0.951 380 V N 0.901 120.895 119.914 0.134 0.000 2.539 380 V HA 0.376 4.498 4.120 0.002 0.000 0.300 380 V C 1.063 177.172 176.094 0.025 0.000 1.019 380 V CA 1.445 63.792 62.300 0.079 0.000 1.160 380 V CB -1.134 30.719 31.823 0.050 0.000 0.901 380 V HN 1.001 nan 8.190 nan 0.000 0.481 381 G N 3.075 111.814 108.800 -0.101 0.000 2.337 381 G HA2 0.296 4.258 3.960 0.002 0.000 0.310 381 G HA3 0.296 4.258 3.960 0.002 0.000 0.310 381 G C -1.130 173.382 174.900 -0.646 0.000 1.534 381 G CA -0.299 44.641 45.100 -0.266 0.000 0.982 381 G HN 1.296 nan 8.290 nan 0.000 0.672 382 V N 0.708 120.268 119.914 -0.591 0.000 2.530 382 V HA 0.789 4.910 4.120 0.002 0.000 0.282 382 V C 0.196 175.853 176.094 -0.727 0.000 1.048 382 V CA -0.001 61.890 62.300 -0.681 0.000 0.997 382 V CB 0.029 31.369 31.823 -0.804 0.000 0.987 382 V HN 0.899 nan 8.190 nan 0.000 0.477 383 H N 5.052 124.008 119.070 -0.190 0.000 2.797 383 H HA 0.723 5.281 4.556 0.003 0.000 0.362 383 H C -1.116 174.088 175.328 -0.207 0.000 1.183 383 H CA -0.581 55.383 56.048 -0.141 0.000 1.197 383 H CB 1.484 31.352 29.762 0.176 0.000 1.835 383 H HN 0.631 nan 8.280 nan 0.000 0.567 384 F N 0.042 120.175 119.950 0.305 0.000 2.509 384 F HA 0.358 4.886 4.527 0.002 0.000 0.334 384 F C -0.414 175.516 175.800 0.216 0.000 1.060 384 F CA -0.989 57.138 58.000 0.212 0.000 0.997 384 F CB 0.788 39.892 39.000 0.173 0.000 1.271 384 F HN 0.177 nan 8.300 nan 0.000 0.488 385 L N 3.822 125.284 121.223 0.397 0.000 2.292 385 L HA 0.474 4.815 4.340 0.002 0.000 0.284 385 L C -2.066 174.927 176.870 0.205 0.000 1.065 385 L CA -2.215 52.784 54.840 0.264 0.000 0.806 385 L CB 0.263 42.439 42.059 0.195 0.000 1.175 385 L HN 0.293 nan 8.230 nan 0.000 0.431 386 P HA -0.104 nan 4.420 nan 0.000 0.261 386 P C 0.318 177.672 177.300 0.089 0.000 1.165 386 P CA 0.193 63.358 63.100 0.108 0.000 0.759 386 P CB 0.417 32.162 31.700 0.074 0.000 0.772 387 K N 4.023 124.468 120.400 0.075 0.000 2.160 387 K HA -0.221 4.101 4.320 0.002 0.000 0.206 387 K C 1.771 178.405 176.600 0.056 0.000 1.047 387 K CA 1.324 57.654 56.287 0.071 0.000 0.930 387 K CB -0.069 32.480 32.500 0.081 0.000 0.720 387 K HN 0.117 nan 8.250 nan 0.000 0.450 388 K N 0.753 121.173 120.400 0.033 0.000 2.152 388 K HA -0.117 4.204 4.320 0.002 0.000 0.206 388 K C 1.990 178.616 176.600 0.044 0.000 1.048 388 K CA 1.203 57.500 56.287 0.017 0.000 0.933 388 K CB -0.162 32.335 32.500 -0.004 0.000 0.721 388 K HN 0.307 nan 8.250 nan 0.000 0.447 389 L N 0.210 121.468 121.223 0.058 0.000 2.068 389 L HA -0.142 4.200 4.340 0.002 0.000 0.204 389 L C 2.238 179.142 176.870 0.055 0.000 1.076 389 L CA 0.991 55.873 54.840 0.070 0.000 0.753 389 L CB -0.458 41.657 42.059 0.092 0.000 0.910 389 L HN 0.192 nan 8.230 nan 0.000 0.439 390 D N 0.297 120.726 120.400 0.047 0.000 2.158 390 D HA -0.228 4.414 4.640 0.002 0.000 0.197 390 D C 1.895 178.185 176.300 -0.017 0.000 0.995 390 D CA 1.390 55.394 54.000 0.006 0.000 0.846 390 D CB 0.205 41.003 40.800 -0.003 0.000 0.941 390 D HN 0.420 nan 8.370 nan 0.000 0.456 391 E N 0.088 120.307 120.200 0.031 0.000 2.106 391 E HA -0.120 4.231 4.350 0.002 0.000 0.192 391 E C 2.120 178.754 176.600 0.056 0.000 0.984 391 E CA 0.651 57.091 56.400 0.068 0.000 0.806 391 E CB -0.009 29.780 29.700 0.148 0.000 0.750 391 E HN 0.212 nan 8.360 nan 0.000 0.458 392 A N 1.043 123.894 122.820 0.052 0.000 1.933 392 A HA -0.148 4.174 4.320 0.002 0.000 0.218 392 A C 2.480 180.085 177.584 0.036 0.000 1.175 392 A CA 1.122 53.188 52.037 0.049 0.000 0.628 392 A CB -0.610 18.423 19.000 0.056 0.000 0.814 392 A HN 0.092 nan 8.150 nan 0.000 0.444 393 V N -0.073 119.854 119.914 0.022 0.000 2.223 393 V HA -0.268 3.853 4.120 0.002 0.000 0.244 393 V C 3.083 179.195 176.094 0.029 0.000 1.045 393 V CA 2.090 64.404 62.300 0.023 0.000 1.000 393 V CB -1.504 30.291 31.823 -0.048 0.000 0.635 393 V HN 0.621 nan 8.190 nan 0.000 0.445 394 A N -0.467 122.295 122.820 -0.097 0.000 1.884 394 A HA -0.322 4.000 4.320 0.002 0.000 0.219 394 A C 2.291 179.883 177.584 0.013 0.000 1.197 394 A CA 2.192 54.148 52.037 -0.135 0.000 0.637 394 A CB -0.726 18.172 19.000 -0.170 0.000 0.827 394 A HN 0.534 nan 8.150 nan 0.000 0.450 395 E N -0.001 120.217 120.200 0.030 0.000 2.209 395 E HA -0.173 4.178 4.350 0.002 0.000 0.196 395 E C 2.078 178.699 176.600 0.035 0.000 0.993 395 E CA 1.163 57.590 56.400 0.044 0.000 0.819 395 E CB -0.303 29.430 29.700 0.055 0.000 0.745 395 E HN 0.544 nan 8.360 nan 0.000 0.477 396 A N -0.430 122.407 122.820 0.028 0.000 2.014 396 A HA -0.122 4.200 4.320 0.002 0.000 0.218 396 A C 1.430 178.911 177.584 -0.171 0.000 1.163 396 A CA 1.187 53.178 52.037 -0.076 0.000 0.652 396 A CB -0.444 18.476 19.000 -0.133 0.000 0.808 396 A HN 0.249 nan 8.150 nan 0.000 0.449 397 H N -1.587 117.461 119.070 -0.036 0.000 2.592 397 H HA 0.234 4.791 4.556 0.003 0.000 0.265 397 H C 1.445 176.868 175.328 0.158 0.000 0.955 397 H CA 0.014 56.084 56.048 0.038 0.000 1.175 397 H CB 0.196 29.846 29.762 -0.186 0.000 1.433 397 H HN 0.276 nan 8.280 nan 0.000 0.537 398 L N 0.348 121.675 121.223 0.173 0.000 2.042 398 L HA -0.078 4.263 4.340 0.002 0.000 0.210 398 L C 2.567 179.496 176.870 0.098 0.000 1.076 398 L CA 1.984 56.901 54.840 0.129 0.000 0.749 398 L CB -1.177 40.926 42.059 0.074 0.000 0.893 398 L HN 0.438 nan 8.230 nan 0.000 0.432 399 G N -1.013 107.829 108.800 0.069 0.000 2.446 399 G HA2 -0.371 3.591 3.960 0.002 0.000 0.217 399 G HA3 -0.371 3.591 3.960 0.002 0.000 0.217 399 G C 1.775 176.702 174.900 0.045 0.000 1.168 399 G CA 1.076 46.201 45.100 0.041 0.000 0.771 399 G HN 0.332 nan 8.290 nan 0.000 0.551 400 K N 0.190 120.638 120.400 0.080 0.000 2.103 400 K HA 0.050 4.371 4.320 0.002 0.000 0.207 400 K C 2.210 178.808 176.600 -0.003 0.000 1.048 400 K CA 0.881 57.205 56.287 0.062 0.000 0.930 400 K CB -0.351 32.249 32.500 0.166 0.000 0.716 400 K HN 0.338 nan 8.250 nan 0.000 0.444 401 L N 0.214 121.451 121.223 0.023 0.000 2.599 401 L HA 0.084 4.426 4.340 0.002 0.000 0.230 401 L C 0.303 177.165 176.870 -0.014 0.000 1.141 401 L CA 0.285 55.106 54.840 -0.033 0.000 0.877 401 L CB -0.763 41.306 42.059 0.016 0.000 1.009 401 L HN 0.412 nan 8.230 nan 0.000 0.447 402 N N -0.661 118.040 118.700 0.002 0.000 2.714 402 N HA -0.175 4.566 4.740 0.002 0.000 0.250 402 N C -0.091 175.422 175.510 0.004 0.000 1.117 402 N CA -0.052 52.998 53.050 -0.001 0.000 0.719 402 N CB -0.529 37.950 38.487 -0.013 0.000 1.081 402 N HN 0.037 nan 8.380 nan 0.000 0.557 403 V N 1.023 120.947 119.914 0.017 0.000 2.572 403 V HA 0.041 4.162 4.120 0.002 0.000 0.291 403 V C 0.771 176.873 176.094 0.012 0.000 1.039 403 V CA 0.446 62.757 62.300 0.017 0.000 1.055 403 V CB 1.412 33.256 31.823 0.036 0.000 0.969 403 V HN 0.063 nan 8.190 nan 0.000 0.482 404 K N 5.252 125.655 120.400 0.004 0.000 2.357 404 K HA 0.334 4.655 4.320 0.002 0.000 0.251 404 K C -0.527 176.069 176.600 -0.006 0.000 1.069 404 K CA -0.711 55.576 56.287 -0.000 0.000 0.994 404 K CB 1.167 33.665 32.500 -0.003 0.000 1.411 404 K HN 0.393 nan 8.250 nan 0.000 0.450 405 L N 1.677 122.895 121.223 -0.007 0.000 2.473 405 L HA 0.091 4.433 4.340 0.002 0.000 0.268 405 L C 0.206 177.058 176.870 -0.029 0.000 1.215 405 L CA 0.858 55.684 54.840 -0.025 0.000 0.823 405 L CB 0.843 42.884 42.059 -0.030 0.000 1.099 405 L HN 0.429 nan 8.230 nan 0.000 0.483 406 T N 3.470 117.994 114.554 -0.050 0.000 2.907 406 T HA 0.304 4.656 4.350 0.002 0.000 0.284 406 T C -0.375 174.300 174.700 -0.042 0.000 1.004 406 T CA -0.604 61.471 62.100 -0.041 0.000 1.063 406 T CB 0.881 69.722 68.868 -0.046 0.000 0.992 406 T HN 0.401 nan 8.240 nan 0.000 0.483 407 K N 2.881 123.274 120.400 -0.013 0.000 2.339 407 K HA 0.357 4.678 4.320 0.002 0.000 0.264 407 K C -0.708 175.906 176.600 0.023 0.000 0.986 407 K CA -0.796 55.499 56.287 0.013 0.000 0.866 407 K CB 0.762 33.276 32.500 0.024 0.000 1.103 407 K HN 0.288 nan 8.250 nan 0.000 0.441 408 L N 3.296 124.549 121.223 0.049 0.000 2.506 408 L HA 0.033 4.375 4.340 0.002 0.000 0.281 408 L C 0.687 177.589 176.870 0.053 0.000 1.228 408 L CA 0.828 55.704 54.840 0.060 0.000 0.850 408 L CB 0.782 42.908 42.059 0.111 0.000 1.110 408 L HN 0.750 nan 8.230 nan 0.000 0.496 409 T N -0.403 114.175 114.554 0.040 0.000 2.862 409 T HA 0.227 4.578 4.350 0.002 0.000 0.276 409 T C 0.944 175.669 174.700 0.042 0.000 0.974 409 T CA -0.730 61.390 62.100 0.033 0.000 0.966 409 T CB 0.900 69.779 68.868 0.020 0.000 1.072 409 T HN 0.511 nan 8.240 nan 0.000 0.538 410 E N 0.262 120.483 120.200 0.035 0.000 2.110 410 E HA -0.141 4.210 4.350 0.002 0.000 0.193 410 E C 1.897 178.524 176.600 0.046 0.000 0.988 410 E CA 1.239 57.661 56.400 0.037 0.000 0.804 410 E CB -0.183 29.534 29.700 0.028 0.000 0.745 410 E HN 0.672 nan 8.360 nan 0.000 0.458 411 K N 0.230 120.655 120.400 0.042 0.000 2.057 411 K HA -0.136 4.186 4.320 0.002 0.000 0.206 411 K C 2.196 178.846 176.600 0.083 0.000 1.050 411 K CA 1.138 57.456 56.287 0.052 0.000 0.935 411 K CB 0.046 32.563 32.500 0.029 0.000 0.715 411 K HN 0.155 nan 8.250 nan 0.000 0.439 412 Q N -0.348 119.493 119.800 0.067 0.000 2.046 412 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 412 Q C 2.085 178.170 176.000 0.141 0.000 0.975 412 Q CA 1.385 57.245 55.803 0.095 0.000 0.836 412 Q CB -0.129 28.640 28.738 0.051 0.000 0.896 412 Q HN 0.344 nan 8.270 nan 0.000 0.428 413 A N 0.848 123.730 122.820 0.103 0.000 1.978 413 A HA -0.242 4.079 4.320 0.002 0.000 0.220 413 A C 2.043 179.676 177.584 0.082 0.000 1.170 413 A CA 1.296 53.390 52.037 0.094 0.000 0.636 413 A CB -0.352 18.693 19.000 0.075 0.000 0.810 413 A HN 0.268 nan 8.150 nan 0.000 0.448 414 Q N -1.640 118.211 119.800 0.086 0.000 2.016 414 Q HA -0.173 4.168 4.340 0.002 0.000 0.200 414 Q C 2.022 178.071 176.000 0.082 0.000 0.978 414 Q CA 1.828 57.673 55.803 0.069 0.000 0.833 414 Q CB -0.686 28.094 28.738 0.069 0.000 0.895 414 Q HN 0.830 nan 8.270 nan 0.000 0.427 415 Y N 1.492 121.798 120.300 0.011 0.000 2.081 415 Y HA -0.242 4.309 4.550 0.002 0.000 0.280 415 Y C 2.142 178.048 175.900 0.010 0.000 1.163 415 Y CA 1.676 59.782 58.100 0.009 0.000 1.135 415 Y CB -0.375 38.091 38.460 0.010 0.000 0.970 415 Y HN 0.021 nan 8.280 nan 0.000 0.498 416 L N -0.415 120.896 121.223 0.148 0.000 2.275 416 L HA 0.017 4.358 4.340 0.002 0.000 0.215 416 L C 1.580 178.438 176.870 -0.021 0.000 1.119 416 L CA 0.832 55.703 54.840 0.053 0.000 0.790 416 L CB -0.976 41.158 42.059 0.126 0.000 0.919 416 L HN 0.557 nan 8.230 nan 0.000 0.443 417 G N 1.474 110.269 108.800 -0.009 0.000 2.289 417 G HA2 -0.280 3.681 3.960 0.002 0.000 0.280 417 G HA3 -0.280 3.681 3.960 0.002 0.000 0.280 417 G C -0.038 174.854 174.900 -0.014 0.000 1.089 417 G CA 0.579 45.666 45.100 -0.023 0.000 0.939 417 G HN 0.418 nan 8.290 nan 0.000 0.499 418 M N -2.093 117.510 119.600 0.006 0.000 2.520 418 M HA 0.751 5.232 4.480 0.002 0.000 0.283 418 M C -3.106 173.187 176.300 -0.011 0.000 1.237 418 M CA -2.498 52.794 55.300 -0.013 0.000 0.885 418 M CB 1.939 34.541 32.600 0.003 0.000 1.727 418 M HN -0.101 nan 8.290 nan 0.000 0.468 419 P HA 0.238 nan 4.420 nan 0.000 0.268 419 P C 0.676 177.959 177.300 -0.028 0.000 1.204 419 P CA -0.185 62.879 63.100 -0.060 0.000 0.768 419 P CB 0.542 32.176 31.700 -0.110 0.000 0.842 420 I N 1.222 121.816 120.570 0.039 0.000 2.381 420 I HA -0.317 3.855 4.170 0.002 0.000 0.255 420 I C 1.081 177.323 176.117 0.208 0.000 1.140 420 I CA 1.702 63.077 61.300 0.125 0.000 1.404 420 I CB -0.319 37.734 38.000 0.089 0.000 1.075 420 I HN 0.426 nan 8.210 nan 0.000 0.433 421 N N -0.200 118.520 118.700 0.034 0.000 2.419 421 N HA 0.097 4.838 4.740 0.002 0.000 0.216 421 N C 0.899 176.139 175.510 -0.449 0.000 1.118 421 N CA 0.398 53.444 53.050 -0.008 0.000 0.850 421 N CB -0.090 38.421 38.487 0.040 0.000 1.292 421 N HN 0.176 nan 8.380 nan 0.000 0.467 422 G N 2.236 110.811 108.800 -0.375 0.000 2.707 422 G HA2 0.048 4.010 3.960 0.002 0.000 0.231 422 G HA3 0.048 4.010 3.960 0.002 0.000 0.231 422 G C -2.396 172.056 174.900 -0.746 0.000 1.246 422 G CA -0.374 44.484 45.100 -0.402 0.000 0.852 422 G HN -0.003 nan 8.290 nan 0.000 0.584 423 P HA -0.054 nan 4.420 nan 0.000 0.257 423 P C 0.034 177.071 177.300 -0.438 0.000 1.162 423 P CA 0.573 63.439 63.100 -0.389 0.000 0.762 423 P CB 0.013 31.625 31.700 -0.147 0.000 0.753 424 F N 2.106 122.046 119.950 -0.017 0.000 2.797 424 F HA 0.160 4.689 4.527 0.002 0.000 0.302 424 F C 1.213 176.898 175.800 -0.193 0.000 1.130 424 F CA 0.531 58.488 58.000 -0.072 0.000 1.387 424 F CB -0.003 38.971 39.000 -0.045 0.000 1.107 424 F HN 0.023 nan 8.300 nan 0.000 0.577 425 K N 1.069 121.424 120.400 -0.075 0.000 2.464 425 K HA 0.373 4.694 4.320 0.002 0.000 0.253 425 K C -2.789 173.681 176.600 -0.216 0.000 0.933 425 K CA -2.014 54.060 56.287 -0.354 0.000 0.801 425 K CB 1.866 33.927 32.500 -0.732 0.000 1.271 425 K HN -0.251 nan 8.250 nan 0.000 0.430 426 P HA 0.062 nan 4.420 nan 0.000 0.271 426 P C 0.103 177.289 177.300 -0.189 0.000 1.233 426 P CA -0.097 62.867 63.100 -0.227 0.000 0.789 426 P CB 0.793 32.270 31.700 -0.371 0.000 0.951 427 D N -0.092 120.270 120.400 -0.062 0.000 2.104 427 D HA -0.191 4.451 4.640 0.002 0.000 0.194 427 D C 1.797 178.106 176.300 0.015 0.000 0.994 427 D CA 1.552 55.562 54.000 0.016 0.000 0.830 427 D CB -0.749 40.092 40.800 0.069 0.000 0.959 427 D HN 0.636 nan 8.370 nan 0.000 0.452 428 H N -0.748 118.361 119.070 0.065 0.000 2.518 428 H HA -0.152 4.406 4.556 0.002 0.000 0.289 428 H C 0.452 175.815 175.328 0.058 0.000 1.051 428 H CA 0.136 56.211 56.048 0.046 0.000 1.280 428 H CB -1.107 28.675 29.762 0.033 0.000 1.380 428 H HN 0.141 nan 8.280 nan 0.000 0.566 429 Y N 3.141 123.202 120.300 -0.399 0.000 2.881 429 Y HA -0.093 4.459 4.550 0.003 0.000 0.335 429 Y C 1.016 176.844 175.900 -0.121 0.000 1.263 429 Y CA 0.339 58.245 58.100 -0.323 0.000 1.572 429 Y CB 0.379 38.537 38.460 -0.505 0.000 1.237 429 Y HN 0.104 nan 8.280 nan 0.000 0.568 430 R N 5.075 125.231 120.500 -0.572 0.000 2.515 430 R HA 0.071 4.412 4.340 0.002 0.000 0.294 430 R C -0.474 175.625 176.300 -0.335 0.000 1.021 430 R CA -0.391 55.524 56.100 -0.308 0.000 1.081 430 R CB -0.276 29.900 30.300 -0.206 0.000 1.263 430 R HN 0.762 nan 8.270 nan 0.000 0.557 431 Y N 0.000 119.872 120.300 -0.713 0.000 2.660 431 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 431 Y CA 0.000 57.925 58.100 -0.291 0.000 1.940 431 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758